MMsINC Database Search


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MMsINC code: MMs00545105

Type: Tautomer
Formula: C₂₃H₂₂N₂

SMILES:

n1(cc(c2c1cccc2)CNCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C23H22N2/c1-3-9-19(10-4-1)15-24-16-21-18-25(17-20-11-5-2-6-12-20)23-14-8-7-13-22(21)23/h1-14,18,24H,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6449 kcal/mol

Physical Properties
Molecular Weight: 326.443 g/mol	logS: -4.84509	SlogP: 5.7786	Reactive groups: 0

Topological Properties
Globularity: 0.0646381	Sterimol/B1: 2.78261	Sterimol/B2: 4.51729	Sterimol/B3: 4.82588
Sterimol/B4: 6.23169	Sterimol/L: 18.2156

Surface and Volume Properties
Accessible surface: 631.456	Positive charged surface: 368.6	Negative charged surface: 257.85	Volume: 348.5
Hydrophobic surface: 588.407	Hydrophilic surface: 43.049

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

search links for this molecule:

Parent related molecule:

MMs00545104
CHEMBLOCK-ZINC04173596