MMsINC Database Search


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MMsINC code: MMs02885924

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

O(CC([NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3)C)C

InChI:

InChI=1/C19H24N2O/c1-4-21-18-8-6-5-7-16(18)17-11-15(9-10-19(17)21)12-20-14(2)13-22-3/h5-11,14,20H,4,12-13H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.14 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -3.92864	SlogP: 3.4455	Reactive groups: 0

Topological Properties
Globularity: 0.123983	Sterimol/B1: 2.64137	Sterimol/B2: 3.0866	Sterimol/B3: 5.75195
Sterimol/B4: 7.94386	Sterimol/L: 14.7876

Surface and Volume Properties
Accessible surface: 591.495	Positive charged surface: 423.909	Negative charged surface: 156.325	Volume: 320.25
Hydrophobic surface: 532.974	Hydrophilic surface: 58.521

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02885923
PUBCHEM-ZINC02380019