MMsINC Database Search


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MMsINC code: MMs02677936

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂O

SMILES:

Clc1cc(NC(=O)NC(CC(C)C)C)ccc1Cl

InChI:

InChI=1/C13H18Cl2N2O/c1-8(2)6-9(3)16-13(18)17-10-4-5-11(14)12(15)7-10/h4-5,7-9H,6H2,1-3H3,(H2,16,17,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1547 kcal/mol

Physical Properties
Molecular Weight: 289.206 g/mol	logS: -4.7834	SlogP: 4.5495	Reactive groups: 0

Topological Properties
Globularity: 0.115139	Sterimol/B1: 2.3618	Sterimol/B2: 3.38502	Sterimol/B3: 5.42227
Sterimol/B4: 5.58409	Sterimol/L: 15.7885

Surface and Volume Properties
Accessible surface: 530.419	Positive charged surface: 282.226	Negative charged surface: 248.194	Volume: 268.75
Hydrophobic surface: 421.259	Hydrophilic surface: 109.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.