MMsINC Database Search


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MMsINC code: MMs01421039

Type: Neutral
Formula: C₁₈H₂₁ClN₂O

SMILES:

Clc1cccc(NCC(=O)Nc2c(cccc2C)CC)c1C

InChI:

InChI=1/C18H21ClN2O/c1-4-14-8-5-7-12(2)18(14)21-17(22)11-20-16-10-6-9-15(19)13(16)3/h5-10,20H,4,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.11 kcal/mol

Physical Properties
Molecular Weight: 316.832 g/mol	logS: -4.90869	SlogP: 4.56981	Reactive groups: 0

Topological Properties
Globularity: 0.119209	Sterimol/B1: 2.52287	Sterimol/B2: 3.42612	Sterimol/B3: 5.10894
Sterimol/B4: 7.66911	Sterimol/L: 16.6237

Surface and Volume Properties
Accessible surface: 572.426	Positive charged surface: 319.968	Negative charged surface: 252.458	Volume: 315.625
Hydrophobic surface: 517.437	Hydrophilic surface: 54.989

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

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.