MMsINC Database Search


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MMsINC code: MMs01030903

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

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

InChI:

InChI=1/C21H23ClN2O2/c1-3-14(2)23-12-18-17-6-4-5-7-19(17)24(20(18)21(25)26)13-15-8-10-16(22)11-9-15/h4-11,14,23H,3,12-13H2,1-2H3,(H,25,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0087 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -4.78999	SlogP: 5.4621	Reactive groups: 0

Topological Properties
Globularity: 0.0707961	Sterimol/B1: 3.56521	Sterimol/B2: 4.53161	Sterimol/B3: 5.12101
Sterimol/B4: 6.16092	Sterimol/L: 16.7665

Surface and Volume Properties
Accessible surface: 620.152	Positive charged surface: 350.992	Negative charged surface: 263.77	Volume: 359.5
Hydrophobic surface: 496.169	Hydrophilic surface: 123.983

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

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Ions/Tautomers related molecules: no related molecules available.