MMsINC Database Search


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MMsINC code: MMs02047697

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₃O₂

SMILES:

Clc1c(NC(=O)NC2CC(=O)N(C2)c2ccccc2)cccc1Cl

InChI:

InChI=1/C17H15Cl2N3O2/c18-13-7-4-8-14(16(13)19)21-17(24)20-11-9-15(23)22(10-11)12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,20,21,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4113 kcal/mol

Physical Properties
Molecular Weight: 364.232 g/mol	logS: -4.81797	SlogP: 3.9204	Reactive groups: 0

Topological Properties
Globularity: 0.0544826	Sterimol/B1: 3.21295	Sterimol/B2: 4.07553	Sterimol/B3: 4.45303
Sterimol/B4: 5.70464	Sterimol/L: 18.0151

Surface and Volume Properties
Accessible surface: 587.145	Positive charged surface: 284.108	Negative charged surface: 303.037	Volume: 313.75
Hydrophobic surface: 501.818	Hydrophilic surface: 85.327

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