MMsINC Database Search


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MMsINC code: MMs01988321

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(NCCCCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C18H17ClN2O2/c19-13-7-9-14(10-8-13)20-11-3-4-12-21-17(22)15-5-1-2-6-16(15)18(21)23/h1-2,5-10,20H,3-4,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8828 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.66336	SlogP: 3.8283	Reactive groups: 0

Topological Properties
Globularity: 0.0442564	Sterimol/B1: 3.30828	Sterimol/B2: 3.38995	Sterimol/B3: 4.68721
Sterimol/B4: 4.88675	Sterimol/L: 19.5919

Surface and Volume Properties
Accessible surface: 597.155	Positive charged surface: 314.776	Negative charged surface: 282.379	Volume: 308.625
Hydrophobic surface: 499.821	Hydrophilic surface: 97.334

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.