MMsINC Database Search


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MMsINC code: MMs02251871

Type: Ionized
Formula: C₁₈H₂₁N₂O+

SMILES:

O(Cc1ccccc1)c1cc2[nH]cc(c2cc1)C[NH+](C)C

InChI:

InChI=1/C18H20N2O/c1-20(2)12-15-11-19-18-10-16(8-9-17(15)18)21-13-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9632 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -3.34012	SlogP: 2.9242	Reactive groups: 0

Topological Properties
Globularity: 0.0523301	Sterimol/B1: 2.6382	Sterimol/B2: 4.20215	Sterimol/B3: 4.69408
Sterimol/B4: 4.92716	Sterimol/L: 17.9347

Surface and Volume Properties
Accessible surface: 565.131	Positive charged surface: 396.337	Negative charged surface: 164.761	Volume: 300.5
Hydrophobic surface: 464.084	Hydrophilic surface: 101.047

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

search links for this molecule:

Parent related molecule:

MMs02251870
NCID-ZINC01598256