MMsINC Database Search


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MMsINC code: MMs03280757

Type: Neutral
Formula: C₂₄H₂₄N₂O

SMILES:

O=C(N(CC=C)CC=C)c1cc(nc2c1cccc2)-c1ccc(cc1)CC

InChI:

InChI=1/C24H24N2O/c1-4-15-26(16-5-2)24(27)21-17-23(19-13-11-18(6-3)12-14-19)25-22-10-8-7-9-20(21)22/h4-5,7-14,17H,1-2,6,15-16H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.572 kcal/mol

Physical Properties
Molecular Weight: 356.469 g/mol	logS: -6.39034	SlogP: 5.27837	Reactive groups: 0

Topological Properties
Globularity: 0.119008	Sterimol/B1: 4.6267	Sterimol/B2: 4.88332	Sterimol/B3: 5.21971
Sterimol/B4: 8.92115	Sterimol/L: 15.322

Surface and Volume Properties
Accessible surface: 662.083	Positive charged surface: 377.52	Negative charged surface: 276.545	Volume: 377.25
Hydrophobic surface: 499.071	Hydrophilic surface: 163.012

Pharmacophoric Properties
Hydrogen bond donors: 0	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.