MMsINC Database Search


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MMsINC code: MMs02613472

Type: Neutral
Formula: C₂₃H₂₀N₄

SMILES:

n1c(cc(nc1-c1ccncc1)N(Cc1ccccc1)C)-c1ccccc1

InChI:

InChI=1/C23H20N4/c1-27(17-18-8-4-2-5-9-18)22-16-21(19-10-6-3-7-11-19)25-23(26-22)20-12-14-24-15-13-20/h2-16H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1751 kcal/mol

Physical Properties
Molecular Weight: 352.441 g/mol	logS: -6.11701	SlogP: 5.1084	Reactive groups: 0

Topological Properties
Globularity: 0.0879405	Sterimol/B1: 2.00084	Sterimol/B2: 2.64257	Sterimol/B3: 5.33967
Sterimol/B4: 10.4922	Sterimol/L: 15.6332

Surface and Volume Properties
Accessible surface: 614.507	Positive charged surface: 382.975	Negative charged surface: 221.151	Volume: 359.125
Hydrophobic surface: 561.715	Hydrophilic surface: 52.792

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.