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NCID-ZINC01841582

MMsINC code: MMs02370896

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)NCCN1CC2[NH+](Cc3[nH]c4c(c3C2)cccc4)CC1

InChI:

InChI=1/C24H28N4O2/c1-30-19-8-6-17(7-9-19)24(29)25-10-11-27-12-13-28-16-23-21(14-18(28)15-27)20-4-2-3-5-22(20)26-23/h2-9,18,26H,10-16H2,1H3,(H,25,29)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5413 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -3.89621	SlogP: 1.49807	Reactive groups: 0

Topological Properties
Globularity: 0.0207695	Sterimol/B1: 3.42265	Sterimol/B2: 3.48406	Sterimol/B3: 3.57012
Sterimol/B4: 7.19384	Sterimol/L: 23.7383

Surface and Volume Properties
Accessible surface: 725.673	Positive charged surface: 529.233	Negative charged surface: 191.303	Volume: 408.625
Hydrophobic surface: 620.456	Hydrophilic surface: 105.217

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

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:

MMs02370895
NCID-ZINC01841582