MMsINC Database Search


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MMsINC code: MMs01030913

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(cccc2)c(CNC(C)C)c1C(O)=O

InChI:

InChI=1/C20H21ClN2O2/c1-13(2)22-11-17-16-5-3-4-6-18(16)23(19(17)20(24)25)12-14-7-9-15(21)10-8-14/h3-10,13,22H,11-12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2942 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.58822	SlogP: 5.072	Reactive groups: 0

Topological Properties
Globularity: 0.0790775	Sterimol/B1: 2.98245	Sterimol/B2: 4.04849	Sterimol/B3: 4.0701
Sterimol/B4: 8.36255	Sterimol/L: 16.6604

Surface and Volume Properties
Accessible surface: 598.185	Positive charged surface: 333.238	Negative charged surface: 259.926	Volume: 340.125
Hydrophobic surface: 471.591	Hydrophilic surface: 126.594

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.