MMsINC Database Search


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MMsINC code: MMs02096274

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H17Cl2N3O/c1-10(2)16(17-21-14-5-3-4-6-15(14)22-17)23-18(24)12-8-7-11(19)9-13(12)20/h3-10,16H,1-2H3,(H,21,22)(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9456 kcal/mol

Physical Properties
Molecular Weight: 362.26 g/mol	logS: -5.74976	SlogP: 5.0923	Reactive groups: 0

Topological Properties
Globularity: 0.123374	Sterimol/B1: 2.30672	Sterimol/B2: 3.93384	Sterimol/B3: 4.25398
Sterimol/B4: 8.13708	Sterimol/L: 16.6053

Surface and Volume Properties
Accessible surface: 598.164	Positive charged surface: 285.982	Negative charged surface: 312.182	Volume: 325.375
Hydrophobic surface: 506.363	Hydrophilic surface: 91.801

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.