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CHEMDIV-ZINC06797267

MMsINC code: MMs01025759

Type: Ionized
Formula: C₂₃H₂₆N₅O₂+

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCCC[NH+](Cc1ccccc1)C

InChI:

InChI=1/C23H25N5O2/c1-26(16-18-8-3-2-4-9-18)14-7-13-24-21(29)17-28-22-19(10-5-12-25-22)27-15-6-11-20(27)23(28)30/h2-6,8-12,15H,7,13-14,16-17H2,1H3,(H,24,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6596 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -2.98625	SlogP: 1.3201	Reactive groups: 0

Topological Properties
Globularity: 0.0500771	Sterimol/B1: 2.63297	Sterimol/B2: 5.10367	Sterimol/B3: 5.61227
Sterimol/B4: 5.71086	Sterimol/L: 20.0886

Surface and Volume Properties
Accessible surface: 721.499	Positive charged surface: 476.12	Negative charged surface: 245.38	Volume: 403.125
Hydrophobic surface: 566.55	Hydrophilic surface: 154.949

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

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:

MMs01025758
CHEMDIV-ZINC06797267