MMsINC Database Search


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MMsINC code: MMs00879992

Type: Neutral
Formula: C₂₃H₂₃N₅

SMILES:

n1cnc(-n2nc(cc2-c2ccccc2)-c2ccccc2)cc1N(CC)CC

InChI:

InChI=1/C23H23N5/c1-3-27(4-2)22-16-23(25-17-24-22)28-21(19-13-9-6-10-14-19)15-20(26-28)18-11-7-5-8-12-18/h5-17H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7783 kcal/mol

Physical Properties
Molecular Weight: 369.472 g/mol	logS: -6.43636	SlogP: 4.8425	Reactive groups: 0

Topological Properties
Globularity: 0.0606587	Sterimol/B1: 1.97022	Sterimol/B2: 4.03214	Sterimol/B3: 5.60138
Sterimol/B4: 10.5368	Sterimol/L: 16.8974

Surface and Volume Properties
Accessible surface: 662.414	Positive charged surface: 417.383	Negative charged surface: 245.031	Volume: 375.625
Hydrophobic surface: 540.388	Hydrophilic surface: 122.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.