MMsINC Database Search


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MMsINC code: MMs01522641

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(CC(=O)NC1CCCc2c1cccc2)c1c(cccc1C)C

InChI:

InChI=1/C20H23NO2/c1-14-7-5-8-15(2)20(14)23-13-19(22)21-18-12-6-10-16-9-3-4-11-17(16)18/h3-5,7-9,11,18H,6,10,12-13H2,1-2H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0725 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.59753	SlogP: 3.97151	Reactive groups: 0

Topological Properties
Globularity: 0.0369179	Sterimol/B1: 2.16527	Sterimol/B2: 2.45163	Sterimol/B3: 3.95704
Sterimol/B4: 7.69548	Sterimol/L: 16.4607

Surface and Volume Properties
Accessible surface: 577.927	Positive charged surface: 366.301	Negative charged surface: 211.626	Volume: 319
Hydrophobic surface: 537.485	Hydrophilic surface: 40.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.