MMsINC Database Search


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MMsINC code: MMs00062139

Type: Neutral
Formula: C₁₄H₁₈Cl₂N₂O

SMILES:

Clc1cc(NC(=O)N2C(CCCC2C)C)ccc1Cl

InChI:

InChI=1/C14H18Cl2N2O/c1-9-4-3-5-10(2)18(9)14(19)17-11-6-7-12(15)13(16)8-11/h6-10H,3-5H2,1-2H3,(H,17,19)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6992 kcal/mol

Physical Properties
Molecular Weight: 301.217 g/mol	logS: -4.19935	SlogP: 4.7882	Reactive groups: 0

Topological Properties
Globularity: 0.0793572	Sterimol/B1: 2.26513	Sterimol/B2: 2.496	Sterimol/B3: 4.84065
Sterimol/B4: 6.5899	Sterimol/L: 14.9581

Surface and Volume Properties
Accessible surface: 503.195	Positive charged surface: 272.635	Negative charged surface: 230.56	Volume: 272
Hydrophobic surface: 448.124	Hydrophilic surface: 55.071

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