MMsINC Database Search


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MMsINC code: MMs00009460

Type: Tautomer
Formula: C₂₁H₂₁N

SMILES:

N(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3963 kcal/mol

Physical Properties
Molecular Weight: 287.406 g/mol	logS: -4.79213	SlogP: 5.6882	Reactive groups: 0

Topological Properties
Globularity: 0.280635	Sterimol/B1: 3.03711	Sterimol/B2: 4.33566	Sterimol/B3: 4.77395
Sterimol/B4: 8.25819	Sterimol/L: 12.6733

Surface and Volume Properties
Accessible surface: 548.525	Positive charged surface: 318.408	Negative charged surface: 230.116	Volume: 313.625
Hydrophobic surface: 536.69	Hydrophilic surface: 11.835

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:

MMs00009459
ACROSORGANICS-ZINC01577549