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MMsINC code: MMs02440394

Type: Ionized
Formula: C₂₇H₃₀NO₂+

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1)\C=C(/C(=O)c1ccccc1)\c1ccccc1

InChI:

InChI=1/C27H29NO2/c1-3-28(4-2)19-20-30-25-17-15-22(16-18-25)21-26(23-11-7-5-8-12-23)27(29)24-13-9-6-10-14-24/h5-18,21H,3-4,19-20H2,1-2H3/p+1/b26-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.655 kcal/mol

Physical Properties
Molecular Weight: 400.542 g/mol	logS: -6.3193	SlogP: 4.4136	Reactive groups: 1

Topological Properties
Globularity: 0.0833701	Sterimol/B1: 2.36948	Sterimol/B2: 5.29536	Sterimol/B3: 5.86443
Sterimol/B4: 6.22753	Sterimol/L: 19.0735

Surface and Volume Properties
Accessible surface: 751.352	Positive charged surface: 484.478	Negative charged surface: 266.875	Volume: 433.5
Hydrophobic surface: 670.585	Hydrophilic surface: 80.767

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

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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Parent related molecule:

MMs02440393
NCID-ZINC05104056