MMsINC Database Search


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MMsINC code: MMs02249587

Type: Ionized
Formula: C₂₁H₂₂NO+

SMILES:

Oc1ccc(cc1)C([NH2+]Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H21NO/c23-20-13-11-19(12-14-20)21(15-17-7-3-1-4-8-17)22-16-18-9-5-2-6-10-18/h1-14,21-23H,15-16H2/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2062 kcal/mol

Physical Properties
Molecular Weight: 304.413 g/mol	logS: -4.33631	SlogP: 3.80147	Reactive groups: 0

Topological Properties
Globularity: 0.170638	Sterimol/B1: 2.36342	Sterimol/B2: 3.7463	Sterimol/B3: 3.93413
Sterimol/B4: 9.97309	Sterimol/L: 14.3194

Surface and Volume Properties
Accessible surface: 594.879	Positive charged surface: 352.127	Negative charged surface: 242.752	Volume: 327.25
Hydrophobic surface: 537.125	Hydrophilic surface: 57.754

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

MMs02249586
NCID-ZINC01595261