MMsINC Database Search


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MMsINC code: MMs02157977

Type: Tautomer
Formula: C₂₁H₁₈N₂

SMILES:

N1C(C(N=C1c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18/h1-15,19-20H,(H,22,23)/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.227 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -5.31042	SlogP: 4.71	Reactive groups: 0

Topological Properties
Globularity: 0.162385	Sterimol/B1: 2.15611	Sterimol/B2: 3.02019	Sterimol/B3: 5.33477
Sterimol/B4: 6.63848	Sterimol/L: 14.1947

Surface and Volume Properties
Accessible surface: 533.398	Positive charged surface: 319.019	Negative charged surface: 214.379	Volume: 307
Hydrophobic surface: 502.809	Hydrophilic surface: 30.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02157976
MAYBRIDGE-ZINC01648390