MMsINC Database Search


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MMsINC code: MMs00968617

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1CC(CC1=O)c1ccccc1

InChI:

InChI=1/C20H21ClN2O2/c21-18-8-6-15(7-9-18)10-11-22-19(24)14-23-13-17(12-20(23)25)16-4-2-1-3-5-16/h1-9,17H,10-14H2,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4379 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.12804	SlogP: 3.01477	Reactive groups: 0

Topological Properties
Globularity: 0.0459564	Sterimol/B1: 2.92533	Sterimol/B2: 3.37034	Sterimol/B3: 4.61595
Sterimol/B4: 5.67741	Sterimol/L: 20.97

Surface and Volume Properties
Accessible surface: 648.908	Positive charged surface: 363.213	Negative charged surface: 285.695	Volume: 340.125
Hydrophobic surface: 561.168	Hydrophilic surface: 87.74

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