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MMsINC code: MMs02845874

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

O=C(NC(CCC[NH+](C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H24N2O/c1-21(2)15-9-14-18(16-10-5-3-6-11-16)20-19(22)17-12-7-4-8-13-17/h3-8,10-13,18H,9,14-15H2,1-2H3,(H,20,22)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5619 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -3.57595	SlogP: 2.1779	Reactive groups: 0

Topological Properties
Globularity: 0.140652	Sterimol/B1: 3.87951	Sterimol/B2: 3.95045	Sterimol/B3: 5.22912
Sterimol/B4: 8.45536	Sterimol/L: 13.363

Surface and Volume Properties
Accessible surface: 609.599	Positive charged surface: 421.289	Negative charged surface: 188.31	Volume: 327
Hydrophobic surface: 526.142	Hydrophilic surface: 83.457

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

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Parent related molecule:

MMs02845873
PUBCHEM-ZINC02005528