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MMsINC code: MMs00923458

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

o1nc(nc1CCC(=O)NC1CC[NH+](CC1)Cc1ccccc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7343 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -5.94095	SlogP: 2.60769	Reactive groups: 0

Topological Properties
Globularity: 0.0436659	Sterimol/B1: 2.67312	Sterimol/B2: 4.15563	Sterimol/B3: 4.6839
Sterimol/B4: 7.90043	Sterimol/L: 22.398

Surface and Volume Properties
Accessible surface: 755.134	Positive charged surface: 501.833	Negative charged surface: 253.301	Volume: 413
Hydrophobic surface: 644.723	Hydrophilic surface: 110.411

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:

MMs00923457
CHEMDIV-ZINC04034948