MMsINC Database Search


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MMsINC code: MMs03957584

Type: Neutral
Formula: C₂₃H₂₇NO

SMILES:

O(C)c1ccc2c(cccc2)c1CN(Cc1ccccc1)CCCC

InChI:

InChI=1/C23H27NO/c1-3-4-16-24(17-19-10-6-5-7-11-19)18-22-21-13-9-8-12-20(21)14-15-23(22)25-2/h5-15H,3-4,16-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2269 kcal/mol

Physical Properties
Molecular Weight: 333.475 g/mol	logS: -5.99669	SlogP: 6.1835	Reactive groups: 0

Topological Properties
Globularity: 0.267308	Sterimol/B1: 3.04985	Sterimol/B2: 3.72052	Sterimol/B3: 5.66644
Sterimol/B4: 8.82942	Sterimol/L: 14.5904

Surface and Volume Properties
Accessible surface: 613.679	Positive charged surface: 409.897	Negative charged surface: 198.005	Volume: 359.25
Hydrophobic surface: 583.395	Hydrophilic surface: 30.284

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

MMs03957585
VITASM-ZINC04695071