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PUBCHEM-ZINC05761704

MMsINC code: MMs03375021

Type: Ionized
Formula: C₂₅H₂₃NO₂

SMILES:

OCC([NH2+]Cc1c2c3c4c(cc2)cccc4ccc3c2c1cccc2)(C[O-])C

InChI:

InChI=1/C25H22NO2/c1-25(14-27,15-28)26-13-22-19-8-3-2-7-18(19)20-11-9-16-5-4-6-17-10-12-21(22)24(20)23(16)17/h2-12,26-27H,13-15H2,1H3/q-1/p+1/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8675 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.464 g/mol	logS: -8.05766	SlogP: 4.2485	Reactive groups: 0

Topological Properties
Globularity: 0.0558484	Sterimol/B1: 2.36136	Sterimol/B2: 4.14644	Sterimol/B3: 4.96446
Sterimol/B4: 8.88095	Sterimol/L: 15.342

Surface and Volume Properties
Accessible surface: 596.938	Positive charged surface: 316.792	Negative charged surface: 239.068	Volume: 369.375
Hydrophobic surface: 496.564	Hydrophilic surface: 100.374

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

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:

MMs03375020
PUBCHEM-ZINC05761704