MMsINC Database Search


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MMsINC code: MMs00865018

Type: Tautomer
Formula: C₂₅H₂₆N₂

SMILES:

[nH]1cc(c2c1cccc2)CC(N(Cc1ccccc1)Cc1ccccc1)C

InChI:

InChI=1/C25H26N2/c1-20(16-23-17-26-25-15-9-8-14-24(23)25)27(18-21-10-4-2-5-11-21)19-22-12-6-3-7-13-22/h2-15,17,20,26H,16,18-19H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.664 kcal/mol

Physical Properties
Molecular Weight: 354.497 g/mol	logS: -5.47071	SlogP: 6.33407	Reactive groups: 0

Topological Properties
Globularity: 0.20921	Sterimol/B1: 2.54899	Sterimol/B2: 3.45889	Sterimol/B3: 5.49349
Sterimol/B4: 9.14138	Sterimol/L: 14.7504

Surface and Volume Properties
Accessible surface: 600.131	Positive charged surface: 357.12	Negative charged surface: 240.079	Volume: 372.5
Hydrophobic surface: 535.839	Hydrophilic surface: 64.292

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

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:

MMs00865017
CHEMDIV-ZINC01272600