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MMsINC code: MMs01181264

Type: Ionized
Formula: C₂₂H₂₇N₄O₂+

SMILES:

O1CC[NH+](CC1)CCN(C(=O)c1ccncc1)Cc1n(c2c(c1)cccc2)C

InChI:

InChI=1/C22H26N4O2/c1-24-20(16-19-4-2-3-5-21(19)24)17-26(11-10-25-12-14-28-15-13-25)22(27)18-6-8-23-9-7-18/h2-9,16H,10-15,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9796 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -2.43659	SlogP: 1.7564	Reactive groups: 0

Topological Properties
Globularity: 0.150374	Sterimol/B1: 2.71386	Sterimol/B2: 3.38142	Sterimol/B3: 5.92694
Sterimol/B4: 8.22181	Sterimol/L: 15.977

Surface and Volume Properties
Accessible surface: 649.836	Positive charged surface: 479.158	Negative charged surface: 165.424	Volume: 383.625
Hydrophobic surface: 564.276	Hydrophilic surface: 85.56

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01181263
COMGENEX-ZINC06683099