MMsINC Database Search


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MMsINC code: MMs02563389

Type: Neutral
Formula: C₂₁H₃₀ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NC1CCCCCCCCCCC1

InChI:

InChI=1/C21H30ClNO/c22-19-15-12-18(13-16-19)14-17-21(24)23-20-10-8-6-4-2-1-3-5-7-9-11-20/h12-17,20H,1-11H2,(H,23,24)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.85 kcal/mol

Physical Properties
Molecular Weight: 347.93 g/mol	logS: -7.33358	SlogP: 6.1427	Reactive groups: 0

Topological Properties
Globularity: 0.218843	Sterimol/B1: 3.96901	Sterimol/B2: 5.04421	Sterimol/B3: 5.04659
Sterimol/B4: 6.05635	Sterimol/L: 15.1484

Surface and Volume Properties
Accessible surface: 614.692	Positive charged surface: 358.333	Negative charged surface: 256.359	Volume: 362.75
Hydrophobic surface: 586.111	Hydrophilic surface: 28.581

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.