MMsINC Database Search


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MMsINC code: MMs02145886

Type: Neutral
Formula: C₁₆H₁₈ClN₃O

SMILES:

Clc1ccc(NC(=O)N2CCC(n3cccc3)CC2)cc1

InChI:

InChI=1/C16H18ClN3O/c17-13-3-5-14(6-4-13)18-16(21)20-11-7-15(8-12-20)19-9-1-2-10-19/h1-6,9-10,15H,7-8,11-12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8351 kcal/mol

Physical Properties
Molecular Weight: 303.793 g/mol	logS: -2.74044	SlogP: 4.106	Reactive groups: 0

Topological Properties
Globularity: 0.0859359	Sterimol/B1: 2.16535	Sterimol/B2: 2.751	Sterimol/B3: 5.24288
Sterimol/B4: 5.64961	Sterimol/L: 18.2809

Surface and Volume Properties
Accessible surface: 541.22	Positive charged surface: 306.687	Negative charged surface: 234.533	Volume: 288.5
Hydrophobic surface: 479.242	Hydrophilic surface: 61.978

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