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ANALYTICONDISCOVERY-ZINC08297667

MMsINC code: MMs00039917

Type: Ionized
Formula: C₂₃H₃₆N₆O₂+2

SMILES:

O(CCNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)C[NH+](Cc1ccccc1)C)C

InChI:

InChI=1/C23H34N6O2/c1-27(13-18-6-4-3-5-7-18)14-20-15-29(26-25-20)16-21-12-19-8-10-28(21)17-22(19)23(30)24-9-11-31-2/h3-7,15,19,21-22H,8-14,16-17H2,1-2H3,(H,24,30)/p+2/t19-,21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7018 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.581 g/mol	logS: -1.72581	SlogP: -0.6519	Reactive groups: 0

Topological Properties
Globularity: 0.0748264	Sterimol/B1: 3.57011	Sterimol/B2: 4.74482	Sterimol/B3: 5.49194
Sterimol/B4: 6.92363	Sterimol/L: 20.1186

Surface and Volume Properties
Accessible surface: 774.641	Positive charged surface: 614.411	Negative charged surface: 160.23	Volume: 439.625
Hydrophobic surface: 641.281	Hydrophilic surface: 133.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00039916
ANALYTICONDISCOVERY-ZINC08297667