MMsINC Database Search


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MMsINC code: MMs02800401

Type: Neutral
Formula: C₂₃H₂₄ClN₃O

SMILES:

Clc1nc2c(cc1CN(C(=O)Nc1ccccc1C)C1CC1)cc(cc2C)C

InChI:

InChI=1/C23H24ClN3O/c1-14-10-16(3)21-17(11-14)12-18(22(24)26-21)13-27(19-8-9-19)23(28)25-20-7-5-4-6-15(20)2/h4-7,10-12,19H,8-9,13H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.791 kcal/mol

Physical Properties
Molecular Weight: 393.918 g/mol	logS: -6.07143	SlogP: 6.27636	Reactive groups: 0

Topological Properties
Globularity: 0.101702	Sterimol/B1: 2.09358	Sterimol/B2: 3.76886	Sterimol/B3: 6.43872
Sterimol/B4: 8.30519	Sterimol/L: 17.5744

Surface and Volume Properties
Accessible surface: 647.148	Positive charged surface: 382.339	Negative charged surface: 259.402	Volume: 381.75
Hydrophobic surface: 564.873	Hydrophilic surface: 82.275

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.