MMsINC Database Search


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MMsINC code: MMs02610229

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)-c2cc(cnc2)-c2ccc(cc2)C)C)cc1

InChI:

InChI=1/C24H22N4O/c1-16-4-6-18(7-5-16)19-12-20(15-25-14-19)23-13-24(27-17(2)26-23)28-21-8-10-22(29-3)11-9-21/h4-15H,1-3H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.028 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -6.29933	SlogP: 5.57464	Reactive groups: 0

Topological Properties
Globularity: 0.00954944	Sterimol/B1: 2.53877	Sterimol/B2: 2.7344	Sterimol/B3: 3.13736
Sterimol/B4: 7.13584	Sterimol/L: 21.8804

Surface and Volume Properties
Accessible surface: 690.068	Positive charged surface: 444.167	Negative charged surface: 230.269	Volume: 381.125
Hydrophobic surface: 611.95	Hydrophilic surface: 78.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.