MMsINC Database Search


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MMsINC code: MMs00422952

Type: Neutral
Formula: C₂₄H₂₆ClN₃O

SMILES:

Clc1nc2c(cc1CN(C(=O)Nc1cc(cc(c1)C)C)C1CC1)ccc(C)c2C

InChI:

InChI=1/C24H26ClN3O/c1-14-9-15(2)11-20(10-14)26-24(29)28(21-7-8-21)13-19-12-18-6-5-16(3)17(4)22(18)27-23(19)25/h5-6,9-12,21H,7-8,13H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8576 kcal/mol

Physical Properties
Molecular Weight: 407.945 g/mol	logS: -6.8588	SlogP: 6.58478	Reactive groups: 0

Topological Properties
Globularity: 0.0790233	Sterimol/B1: 3.11405	Sterimol/B2: 3.94583	Sterimol/B3: 4.88022
Sterimol/B4: 9.03182	Sterimol/L: 17.9193

Surface and Volume Properties
Accessible surface: 687.637	Positive charged surface: 418.486	Negative charged surface: 264.211	Volume: 401.25
Hydrophobic surface: 611.051	Hydrophilic surface: 76.586

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.