MMsINC Database Search


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MMsINC code: MMs02404778

Type: Ionized
Formula: C₂₃H₂₆NO₂+

SMILES:

OC(C([NH+](Cc1ccccc1)CCO)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H25NO2/c25-17-16-24(18-19-10-4-1-5-11-19)22(20-12-6-2-7-13-20)23(26)21-14-8-3-9-15-21/h1-15,22-23,25-26H,16-18H2/p+1/t22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.762 kcal/mol

Physical Properties
Molecular Weight: 348.466 g/mol	logS: -4.36266	SlogP: 2.9961	Reactive groups: 0

Topological Properties
Globularity: 0.290994	Sterimol/B1: 3.83919	Sterimol/B2: 5.32526	Sterimol/B3: 6.95196
Sterimol/B4: 7.21942	Sterimol/L: 13.4649

Surface and Volume Properties
Accessible surface: 604.936	Positive charged surface: 387.403	Negative charged surface: 217.534	Volume: 373.125
Hydrophobic surface: 551.829	Hydrophilic surface: 53.107

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

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:

MMs02404777
NCID-ZINC04777551