MMsINC Database Search


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MMsINC code: MMs01167743

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1)Cc1ccccc1

InChI:

InChI=1/C23H24N4O/c1-26(2)23-19-16-27(21(28)15-17-9-5-3-6-10-17)14-13-20(19)24-22(25-23)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.356 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -5.41837	SlogP: 3.60334	Reactive groups: 0

Topological Properties
Globularity: 0.077125	Sterimol/B1: 2.54185	Sterimol/B2: 3.20273	Sterimol/B3: 5.70151
Sterimol/B4: 8.78871	Sterimol/L: 19.3869

Surface and Volume Properties
Accessible surface: 662.399	Positive charged surface: 456.034	Negative charged surface: 201.219	Volume: 374.125
Hydrophobic surface: 617.343	Hydrophilic surface: 45.056

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.