MMsINC Database Search


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MMsINC code: MMs02317757

Type: Tautomer
Formula: C₁₉H₂₃N

SMILES:

N1CC(CC(C1)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C19H23N/c1-3-7-16(8-4-1)11-18-13-19(15-20-14-18)12-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2/t18-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3636 kcal/mol

Physical Properties
Molecular Weight: 265.4 g/mol	logS: -3.51949	SlogP: 3.69744	Reactive groups: 0

Topological Properties
Globularity: 0.0810817	Sterimol/B1: 2.10656	Sterimol/B2: 3.56212	Sterimol/B3: 3.81785
Sterimol/B4: 4.7839	Sterimol/L: 16.6852

Surface and Volume Properties
Accessible surface: 533.359	Positive charged surface: 345.879	Negative charged surface: 187.481	Volume: 293.25
Hydrophobic surface: 504.636	Hydrophilic surface: 28.723

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

search links for this molecule:

Parent related molecule:

MMs02317756
NCID-ZINC01684295