MMsINC Database Search


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MMsINC code: MMs03570533

Type: Neutral
Formula: C₂₅H₂₇NO₂

SMILES:

O(C(=O)c1c2CCCCc2nc2c1cccc2)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C25H27NO2/c1-25(2,3)18-14-12-17(13-15-18)16-28-24(27)23-19-8-4-6-10-21(19)26-22-11-7-5-9-20(22)23/h4,6,8,10,12-15H,5,7,9,11,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.538 kcal/mol

Physical Properties
Molecular Weight: 373.496 g/mol	logS: -7.23144	SlogP: 6.03444	Reactive groups: 0

Topological Properties
Globularity: 0.0883599	Sterimol/B1: 4.29411	Sterimol/B2: 4.2981	Sterimol/B3: 5.933
Sterimol/B4: 6.16064	Sterimol/L: 16.9298

Surface and Volume Properties
Accessible surface: 670.931	Positive charged surface: 422.639	Negative charged surface: 242.925	Volume: 385.375
Hydrophobic surface: 567.742	Hydrophilic surface: 103.189

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.