MMsINC Database Search


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MMsINC code: MMs00686499

Type: Neutral
Formula: C₂₃H₂₄ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C23H24ClN3O2/c1-15-7-6-10-20(16(15)2)26-11-13-27(14-12-26)23(28)21-17(3)29-25-22(21)18-8-4-5-9-19(18)24/h4-10H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.669 kcal/mol

Physical Properties
Molecular Weight: 409.917 g/mol	logS: -6.01921	SlogP: 4.88266	Reactive groups: 0

Topological Properties
Globularity: 0.102539	Sterimol/B1: 3.71223	Sterimol/B2: 4.52062	Sterimol/B3: 5.0054
Sterimol/B4: 8.18977	Sterimol/L: 16.028

Surface and Volume Properties
Accessible surface: 655.492	Positive charged surface: 362.467	Negative charged surface: 293.025	Volume: 390.25
Hydrophobic surface: 605.835	Hydrophilic surface: 49.657

Pharmacophoric Properties
Hydrogen bond donors: 0	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.