MMsINC Database Search


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MMsINC code: MMs03238940

Type: Neutral
Formula: C₂₃H₂₅N₅

SMILES:

n1nn(c2c1cccc2)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C23H25N5/c1-26(2)19-13-9-17(10-14-19)23(18-11-15-20(16-12-18)27(3)4)28-22-8-6-5-7-21(22)24-25-28/h5-16,23H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.85 kcal/mol

Physical Properties
Molecular Weight: 371.488 g/mol	logS: -4.44129	SlogP: 4.2965	Reactive groups: 0

Topological Properties
Globularity: 0.178879	Sterimol/B1: 2.63375	Sterimol/B2: 2.80636	Sterimol/B3: 5.33485
Sterimol/B4: 11.4682	Sterimol/L: 16.0183

Surface and Volume Properties
Accessible surface: 657.908	Positive charged surface: 460.726	Negative charged surface: 197.182	Volume: 380.25
Hydrophobic surface: 616.212	Hydrophilic surface: 41.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.