MMsINC Database Search


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MMsINC code: MMs02327175

Type: Neutral
Formula: C₂₅H₂₇NO

SMILES:

OC(C1CCN(CC1)Cc1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H27NO/c27-25(22-12-6-2-7-13-22,23-14-8-3-9-15-23)24-16-18-26(19-17-24)20-21-10-4-1-5-11-21/h1-15,24,27H,16-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.688 kcal/mol

Physical Properties
Molecular Weight: 357.497 g/mol	logS: -5.2183	SlogP: 5.4126	Reactive groups: 0

Topological Properties
Globularity: 0.123916	Sterimol/B1: 3.16542	Sterimol/B2: 4.50396	Sterimol/B3: 5.66516
Sterimol/B4: 5.68409	Sterimol/L: 16.1874

Surface and Volume Properties
Accessible surface: 630.04	Positive charged surface: 397.961	Negative charged surface: 232.078	Volume: 376.625
Hydrophobic surface: 606.44	Hydrophilic surface: 23.6

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02327176
NCID-ZINC01696409