MMsINC Database Search


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MMsINC code: MMs01952895

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1cc(N2CCN(CC2)CC(=O)c2c3c([nH]c2C)cccc3)ccc1

InChI:

InChI=1/C21H22ClN3O/c1-15-21(18-7-2-3-8-19(18)23-15)20(26)14-24-9-11-25(12-10-24)17-6-4-5-16(22)13-17/h2-8,13,23H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.981 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -4.79585	SlogP: 4.13462	Reactive groups: 0

Topological Properties
Globularity: 0.0340904	Sterimol/B1: 2.34207	Sterimol/B2: 3.47644	Sterimol/B3: 3.56254
Sterimol/B4: 7.93327	Sterimol/L: 18.981

Surface and Volume Properties
Accessible surface: 625.959	Positive charged surface: 359.321	Negative charged surface: 261.418	Volume: 354.625
Hydrophobic surface: 560.807	Hydrophilic surface: 65.152

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.