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MMsINC code: MMs01191139

Type: Ionized
Formula: C₂₃H₂₉N₄O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1n(c2c(c1)cc(N)cc2)Cc1cc(ccc1)C

InChI:

InChI=1/C23H28N4O/c1-3-25-9-11-26(12-10-25)23(28)22-15-19-14-20(24)7-8-21(19)27(22)16-18-6-4-5-17(2)13-18/h4-8,13-15H,3,9-12,16,24H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9377 kcal/mol

Physical Properties
Molecular Weight: 377.512 g/mol	logS: -4.0741	SlogP: 2.20722	Reactive groups: 0

Topological Properties
Globularity: 0.177828	Sterimol/B1: 2.52604	Sterimol/B2: 2.5364	Sterimol/B3: 6.91665
Sterimol/B4: 7.80898	Sterimol/L: 15.8812

Surface and Volume Properties
Accessible surface: 615.852	Positive charged surface: 438.645	Negative charged surface: 173.301	Volume: 393
Hydrophobic surface: 478.046	Hydrophilic surface: 137.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01191138
COMGENEX-ZINC06710904