MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02285341

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

OC1c2c(CC1Cc1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C18H21NO/c1-19(2)16-9-7-13(8-10-16)11-15-12-14-5-3-4-6-17(14)18(15)20/h3-10,15,18,20H,11-12H2,1-2H3/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0243 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.17288	SlogP: 3.29644	Reactive groups: 0

Topological Properties
Globularity: 0.0601362	Sterimol/B1: 2.89494	Sterimol/B2: 2.89791	Sterimol/B3: 4.1097
Sterimol/B4: 5.75636	Sterimol/L: 16.4152

Surface and Volume Properties
Accessible surface: 524.675	Positive charged surface: 380.546	Negative charged surface: 144.129	Volume: 286.375
Hydrophobic surface: 486.737	Hydrophilic surface: 37.938

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:

Ions/Tautomers related molecules: no related molecules available.