MMsINC Database Search


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MMsINC code: MMs00667639

Type: Neutral
Formula: C₂₅H₂₅NO

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C25H25NO/c27-25(24-14-8-7-13-23(24)22-11-5-2-6-12-22)26-17-15-21(16-18-26)19-20-9-3-1-4-10-20/h1-14,21H,15-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.153 kcal/mol

Physical Properties
Molecular Weight: 355.481 g/mol	logS: -6.62293	SlogP: 5.44847	Reactive groups: 0

Topological Properties
Globularity: 0.0819448	Sterimol/B1: 2.20769	Sterimol/B2: 5.22169	Sterimol/B3: 5.30729
Sterimol/B4: 5.60031	Sterimol/L: 17.3655

Surface and Volume Properties
Accessible surface: 631.006	Positive charged surface: 383.179	Negative charged surface: 245.144	Volume: 373
Hydrophobic surface: 610.275	Hydrophilic surface: 20.731

Pharmacophoric Properties
Hydrogen bond donors: 0	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.