MMsINC Database Search


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MMsINC code: MMs00293582

Type: Neutral
Formula: C₂₅H₂₅NO₂

SMILES:

OC1(CCN(CC1C(=O)c1ccccc1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25NO2/c27-24(21-12-6-2-7-13-21)23-19-26(18-20-10-4-1-5-11-20)17-16-25(23,28)22-14-8-3-9-15-22/h1-15,23,28H,16-19H2/t23-,25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.63 kcal/mol

Physical Properties
Molecular Weight: 371.48 g/mol	logS: -5.02803	SlogP: 4.8571	Reactive groups: 0

Topological Properties
Globularity: 0.141057	Sterimol/B1: 3.1279	Sterimol/B2: 4.7859	Sterimol/B3: 5.55423
Sterimol/B4: 5.81717	Sterimol/L: 15.3192

Surface and Volume Properties
Accessible surface: 605.742	Positive charged surface: 390.796	Negative charged surface: 214.946	Volume: 377.375
Hydrophobic surface: 561.888	Hydrophilic surface: 43.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00293583
ASINEX-ZINC03901855