MMsINC Database Search


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MMsINC code: MMs03032481

Type: Ionized
Formula: C₂₃H₂₃NO₂

SMILES:

OCC([NH2+]Cc1c2c3c(c4c(cc3)cccc4)ccc2ccc1)(C[O-])C

InChI:

InChI=1/C23H22NO2/c1-23(14-25,15-26)24-13-18-7-4-6-17-10-11-20-19-8-3-2-5-16(19)9-12-21(20)22(17)18/h2-12,24-25H,13-15H2,1H3/q-1/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9086 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -6.72828	SlogP: 3.6575	Reactive groups: 0

Topological Properties
Globularity: 0.0506713	Sterimol/B1: 2.39147	Sterimol/B2: 3.4775	Sterimol/B3: 4.91466
Sterimol/B4: 8.52294	Sterimol/L: 15.7095

Surface and Volume Properties
Accessible surface: 582.656	Positive charged surface: 311.212	Negative charged surface: 240.738	Volume: 350.125
Hydrophobic surface: 480.179	Hydrophilic surface: 102.477

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

search links for this molecule:

Parent related molecule:

MMs03032480
PUBCHEM-ZINC03644659