MMsINC Database Search


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MMsINC code: MMs01752579

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

OC1CC(N(c2c1cc(cc2)C)C(=O)c1ccccc1)C

InChI:

InChI=1/C18H19NO2/c1-12-8-9-16-15(10-12)17(20)11-13(2)19(16)18(21)14-6-4-3-5-7-14/h3-10,13,17,20H,11H2,1-2H3/t13-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.631 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.17164	SlogP: 3.56292	Reactive groups: 0

Topological Properties
Globularity: 0.0778196	Sterimol/B1: 3.1967	Sterimol/B2: 3.23289	Sterimol/B3: 3.78993
Sterimol/B4: 5.74149	Sterimol/L: 15.1776

Surface and Volume Properties
Accessible surface: 501.493	Positive charged surface: 292.788	Negative charged surface: 208.705	Volume: 281.25
Hydrophobic surface: 422.509	Hydrophilic surface: 78.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.