MMsINC Database Search


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MMsINC code: MMs02460034

Type: Neutral
Formula: C₂₅H₂₇NO

SMILES:

OC(c1ccc(cc1)CN1CCCCC1)(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.046 kcal/mol

Physical Properties
Molecular Weight: 357.497 g/mol	logS: -5.3173	SlogP: 5.5346	Reactive groups: 0

Topological Properties
Globularity: 0.135618	Sterimol/B1: 2.74285	Sterimol/B2: 2.95049	Sterimol/B3: 6.26094
Sterimol/B4: 8.94043	Sterimol/L: 15.6354

Surface and Volume Properties
Accessible surface: 636.648	Positive charged surface: 420.021	Negative charged surface: 216.626	Volume: 375.25
Hydrophobic surface: 608.594	Hydrophilic surface: 28.054

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

MMs02460035
NCID-ZINC05410589