MMsINC Database Search


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MMsINC code: MMs00586674

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C18H18ClN3O2/c19-15-7-4-8-16(13-15)21-9-11-22(12-10-21)18(24)20-17(23)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.679 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -4.25843	SlogP: 3.012	Reactive groups: 0

Topological Properties
Globularity: 0.0352234	Sterimol/B1: 2.9703	Sterimol/B2: 3.87381	Sterimol/B3: 4.3324
Sterimol/B4: 6.31553	Sterimol/L: 17.7369

Surface and Volume Properties
Accessible surface: 587.265	Positive charged surface: 318.121	Negative charged surface: 269.144	Volume: 317
Hydrophobic surface: 506.12	Hydrophilic surface: 81.145

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