MMsINC Database Search


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MMsINC code: MMs03187375

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

O(CC[NH+]1CCNCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H22N2O/c1-2-4-16(5-3-1)17-6-8-18(9-7-17)21-15-14-20-12-10-19-11-13-20/h1-9,19H,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.757 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -3.65092	SlogP: 1.2205	Reactive groups: 0

Topological Properties
Globularity: 0.0765623	Sterimol/B1: 3.17513	Sterimol/B2: 3.73507	Sterimol/B3: 3.96145
Sterimol/B4: 4.97297	Sterimol/L: 17.4967

Surface and Volume Properties
Accessible surface: 569.95	Positive charged surface: 413.899	Negative charged surface: 151.58	Volume: 305.875
Hydrophobic surface: 516.461	Hydrophilic surface: 53.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03187374
PUBCHEM-ZINC04978587