MMsINC Database Search


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MMsINC code: MMs02308092

Type: Tautomer
Formula: C₂₂H₂₃N

SMILES:

N(Cc1ccccc1)(Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C22H23N/c1-4-10-20(11-5-1)16-17-23(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22/h1-15H,16-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.931 kcal/mol

Physical Properties
Molecular Weight: 301.433 g/mol	logS: -4.8536	SlogP: 5.46427	Reactive groups: 0

Topological Properties
Globularity: 0.0622281	Sterimol/B1: 2.79342	Sterimol/B2: 3.69534	Sterimol/B3: 3.98482
Sterimol/B4: 7.81174	Sterimol/L: 16.2342

Surface and Volume Properties
Accessible surface: 565.228	Positive charged surface: 327.297	Negative charged surface: 237.931	Volume: 329.75
Hydrophobic surface: 548.58	Hydrophilic surface: 16.648

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02308091
NCID-ZINC01671997