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MMsINC code: MMs02853163

Type: Ionized
Formula: C₂₅H₃₃N₂O₃+

SMILES:

O(CC[NH+](CC)CC)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2C)cc1

InChI:

InChI=1/C25H32N2O3/c1-6-26(7-2)15-16-30-20-13-14-23-21(17-20)24(25(28)29-8-3)19(5)27(23)22-12-10-9-11-18(22)4/h9-14,17H,6-8,15-16H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.414 kcal/mol

Physical Properties
Molecular Weight: 409.55 g/mol	logS: -5.15375	SlogP: 3.72754	Reactive groups: 0

Topological Properties
Globularity: 0.0604717	Sterimol/B1: 3.20401	Sterimol/B2: 3.83822	Sterimol/B3: 4.44907
Sterimol/B4: 10.8019	Sterimol/L: 17.5717

Surface and Volume Properties
Accessible surface: 748.922	Positive charged surface: 524.838	Negative charged surface: 218.266	Volume: 435.625
Hydrophobic surface: 635.759	Hydrophilic surface: 113.163

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:

MMs02853162
PUBCHEM-ZINC02017366