MMsINC Database Search


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MMsINC code: MMs02854211

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

O=C1CCCc2c1n(c1c2cccc1)CC[NH+](CC)CC

InChI:

InChI=1/C18H24N2O/c1-3-19(4-2)12-13-20-16-10-6-5-8-14(16)15-9-7-11-17(21)18(15)20/h5-6,8,10H,3-4,7,9,11-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7375 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -2.8221	SlogP: 2.35137	Reactive groups: 0

Topological Properties
Globularity: 0.164851	Sterimol/B1: 2.23229	Sterimol/B2: 5.65492	Sterimol/B3: 5.67569
Sterimol/B4: 6.17165	Sterimol/L: 13.8013

Surface and Volume Properties
Accessible surface: 528.135	Positive charged surface: 385.648	Negative charged surface: 136.613	Volume: 307.625
Hydrophobic surface: 464.616	Hydrophilic surface: 63.519

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02854210
PUBCHEM-ZINC02018585