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PUBCHEM-ZINC03130467

MMsINC code: MMs02998486

Type: Ionized
Formula: C₂₅H₂₅NO₂

SMILES:

O=C([O-])c1cc(-[n+]2c(cc3c(CCCC3)c2CCC)-c2ccccc2)ccc1

InChI:

InChI=1/C25H25NO2/c1-2-9-23-22-15-7-6-12-19(22)17-24(18-10-4-3-5-11-18)26(23)21-14-8-13-20(16-21)25(27)28/h3-5,8,10-11,13-14,16-17H,2,6-7,9,12,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.952 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.48 g/mol	logS: -7.03842	SlogP: 3.82501	Reactive groups: 0

Topological Properties
Globularity: 0.159086	Sterimol/B1: 2.08418	Sterimol/B2: 4.25435	Sterimol/B3: 4.74431
Sterimol/B4: 9.71212	Sterimol/L: 13.9544

Surface and Volume Properties
Accessible surface: 630.024	Positive charged surface: 402.916	Negative charged surface: 226.827	Volume: 382.625
Hydrophobic surface: 519.92	Hydrophilic surface: 110.104

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

MMs02998485
PUBCHEM-ZINC03130467