MMsINC Database Search


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MMsINC code: MMs03149070

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O1C23C(CC1C=C2)c1c(N(C3)CC)cccc1

InChI:

InChI=1/C15H17NO/c1-2-16-10-15-8-7-11(17-15)9-13(15)12-5-3-4-6-14(12)16/h3-8,11,13H,2,9-10H2,1H3/t11-,13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.908 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.84584	SlogP: 2.7076	Reactive groups: 0

Topological Properties
Globularity: 0.175351	Sterimol/B1: 3.11478	Sterimol/B2: 3.35818	Sterimol/B3: 4.21143
Sterimol/B4: 6.81316	Sterimol/L: 11.239

Surface and Volume Properties
Accessible surface: 422.844	Positive charged surface: 285.485	Negative charged surface: 137.359	Volume: 229.5
Hydrophobic surface: 338.579	Hydrophilic surface: 84.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.