MMsINC Database Search


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MMsINC code: MMs03152510

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₂

SMILES:

Clc1cc2cc(n(c2cc1)C)C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C16H18ClN3O2/c1-19-13-3-2-12(17)8-11(13)9-14(19)16(22)20-6-4-10(5-7-20)15(18)21/h2-3,8-10H,4-7H2,1H3,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8036 kcal/mol

Physical Properties
Molecular Weight: 319.792 g/mol	logS: -3.08356	SlogP: 2.5284	Reactive groups: 0

Topological Properties
Globularity: 0.0697519	Sterimol/B1: 2.17099	Sterimol/B2: 2.49837	Sterimol/B3: 4.35074
Sterimol/B4: 8.1562	Sterimol/L: 14.957

Surface and Volume Properties
Accessible surface: 536.471	Positive charged surface: 322.036	Negative charged surface: 208.653	Volume: 291
Hydrophobic surface: 406.704	Hydrophilic surface: 129.767

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.