MMsINC Database Search


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MMsINC code: MMs00260574

Type: Neutral
Formula: C₂₅H₂₉NO

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C25H29NO/c1-24(2,3)19-14-18(15-20(16-19)25(4,5)6)23(27)26-22-13-9-11-17-10-7-8-12-21(17)22/h7-16H,1-6H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134 kcal/mol

Physical Properties
Molecular Weight: 359.513 g/mol	logS: -9.27191	SlogP: 6.6871	Reactive groups: 0

Topological Properties
Globularity: 0.0660907	Sterimol/B1: 2.1456	Sterimol/B2: 3.51982	Sterimol/B3: 4.37733
Sterimol/B4: 9.31283	Sterimol/L: 16.4977

Surface and Volume Properties
Accessible surface: 652.683	Positive charged surface: 387.694	Negative charged surface: 254.769	Volume: 383.5
Hydrophobic surface: 518.309	Hydrophilic surface: 134.374

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