MMsINC Database Search


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MMsINC code: MMs01188654

Type: Neutral
Formula: C₂₃H₂₇ClN₄O₂

SMILES:

Clc1ccccc1Cn1ccnc1CN(CC(C)C)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C23H27ClN4O2/c1-17(2)14-28(23(29)26-20-10-6-7-11-21(20)30-3)16-22-25-12-13-27(22)15-18-8-4-5-9-19(18)24/h4-13,17H,14-16H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8049 kcal/mol

Physical Properties
Molecular Weight: 426.948 g/mol	logS: -4.70347	SlogP: 5.8163	Reactive groups: 0

Topological Properties
Globularity: 0.100517	Sterimol/B1: 2.39747	Sterimol/B2: 4.53562	Sterimol/B3: 4.5788
Sterimol/B4: 9.45201	Sterimol/L: 17.9854

Surface and Volume Properties
Accessible surface: 696.879	Positive charged surface: 448.112	Negative charged surface: 248.767	Volume: 415.125
Hydrophobic surface: 608.914	Hydrophilic surface: 87.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.