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NCID-ZINC05495508

MMsINC code: MMs02467114

Type: Ionized
Formula: C₂₄H₂₅N₂O₂-

SMILES:

O=C([O-])CCN(CCCC)c1ccc(cc1)\C=C/c1c2c(ncc1)cccc2

InChI:

InChI=1/C24H26N2O2/c1-2-3-17-26(18-15-24(27)28)21-12-9-19(10-13-21)8-11-20-14-16-25-23-7-5-4-6-22(20)23/h4-14,16H,2-3,15,17-18H2,1H3,(H,27,28)/p-1/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0757 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.476 g/mol	logS: -5.95742	SlogP: 4.1517	Reactive groups: 0

Topological Properties
Globularity: 0.0927098	Sterimol/B1: 2.4343	Sterimol/B2: 3.92603	Sterimol/B3: 4.65289
Sterimol/B4: 10.1459	Sterimol/L: 16.6787

Surface and Volume Properties
Accessible surface: 687.79	Positive charged surface: 434.861	Negative charged surface: 249.655	Volume: 385.25
Hydrophobic surface: 540.842	Hydrophilic surface: 146.948

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

MMs02467113
NCID-ZINC05495508