MMsINC Database Search


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MMsINC code: MMs02673068

Type: Neutral
Formula: C₁₄H₂₁ClN₂O

SMILES:

Clc1cc(NC(=O)N(CCC)CCC)c(cc1)C

InChI:

InChI=1/C14H21ClN2O/c1-4-8-17(9-5-2)14(18)16-13-10-12(15)7-6-11(13)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0749 kcal/mol

Physical Properties
Molecular Weight: 268.788 g/mol	logS: -3.27492	SlogP: 4.30232	Reactive groups: 0

Topological Properties
Globularity: 0.12858	Sterimol/B1: 2.07149	Sterimol/B2: 3.51939	Sterimol/B3: 4.59339
Sterimol/B4: 8.86564	Sterimol/L: 13.7871

Surface and Volume Properties
Accessible surface: 526.715	Positive charged surface: 318.299	Negative charged surface: 208.416	Volume: 271.5
Hydrophobic surface: 462.315	Hydrophilic surface: 64.4

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.