MMsINC Database Search


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MMsINC code: MMs00425327

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃

SMILES:

Clc1ccc(OCCN2c3c(cccc3)C(NC(=O)C)C2=O)cc1

InChI:

InChI=1/C18H17ClN2O3/c1-12(22)20-17-15-4-2-3-5-16(15)21(18(17)23)10-11-24-14-8-6-13(19)7-9-14/h2-9,17H,10-11H2,1H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7396 kcal/mol

Physical Properties
Molecular Weight: 344.798 g/mol	logS: -4.36232	SlogP: 3.0383	Reactive groups: 0

Topological Properties
Globularity: 0.164648	Sterimol/B1: 2.4312	Sterimol/B2: 3.46932	Sterimol/B3: 4.88625
Sterimol/B4: 9.59391	Sterimol/L: 14.9772

Surface and Volume Properties
Accessible surface: 577.904	Positive charged surface: 312.908	Negative charged surface: 264.995	Volume: 317.75
Hydrophobic surface: 507.1	Hydrophilic surface: 70.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.