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MMsINC code: MMs01181209

Type: Ionized
Formula: C₂₂H₂₇N₄O₂+

SMILES:

O1CC[NH+](CC1)CCN(C(=O)c1cccnc1)Cc1n(c2c(c1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2295 kcal/mol

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

Topological Properties
Globularity: 0.264342	Sterimol/B1: 2.62135	Sterimol/B2: 5.67907	Sterimol/B3: 5.80944
Sterimol/B4: 7.43757	Sterimol/L: 13.8951

Surface and Volume Properties
Accessible surface: 627.326	Positive charged surface: 466.342	Negative charged surface: 156.885	Volume: 383.5
Hydrophobic surface: 565.008	Hydrophilic surface: 62.318

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:

MMs01181208
COMGENEX-ZINC06683048