MMsINC Database Search


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MMsINC code: MMs03699738

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O(C(=C)c1nc(c2ncn(c2n1)Cc1ccccc1)\C=C\c1ccccc1)CC

InChI:

InChI=1/C24H22N4O/c1-3-29-18(2)23-26-21(15-14-19-10-6-4-7-11-19)22-24(27-23)28(17-25-22)16-20-12-8-5-9-13-20/h4-15,17H,2-3,16H2,1H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.237 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -6.24928	SlogP: 5.3186	Reactive groups: 1

Topological Properties
Globularity: 0.0651458	Sterimol/B1: 2.56912	Sterimol/B2: 3.94857	Sterimol/B3: 4.243
Sterimol/B4: 11.4024	Sterimol/L: 17.4906

Surface and Volume Properties
Accessible surface: 700.209	Positive charged surface: 426.228	Negative charged surface: 273.981	Volume: 388.5
Hydrophobic surface: 588.014	Hydrophilic surface: 112.195

Pharmacophoric Properties
Hydrogen bond donors: 0	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.