MMsINC Database Search


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MMsINC code: MMs02815971

Type: Neutral
Formula: C₂₅H₂₄N₂O

SMILES:

Oc1cc(ccc1-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1)C(C)(C)C

InChI:

InChI=1/C25H24N2O/c1-25(2,3)19-14-15-20(21(28)16-19)24-26-22(17-10-6-4-7-11-17)23(27-24)18-12-8-5-9-13-18/h4-16,28H,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.486 kcal/mol

Physical Properties
Molecular Weight: 368.48 g/mol	logS: -9.12275	SlogP: 6.4138	Reactive groups: 0

Topological Properties
Globularity: 0.0386364	Sterimol/B1: 3.46704	Sterimol/B2: 3.76387	Sterimol/B3: 4.36922
Sterimol/B4: 7.52628	Sterimol/L: 16.7992

Surface and Volume Properties
Accessible surface: 658.149	Positive charged surface: 409.781	Negative charged surface: 248.368	Volume: 381.125
Hydrophobic surface: 552.682	Hydrophilic surface: 105.467

Pharmacophoric Properties
Hydrogen bond donors: 3	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.