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MMsINC code: MMs03023189

Type: Neutral
Formula: C₁₈H₂₈N₂O

SMILES:

O=C(NC(C1CCCC1)c1ccccc1)C(NCCC)C

InChI:

InChI=1/C18H28N2O/c1-3-13-19-14(2)18(21)20-17(16-11-7-8-12-16)15-9-5-4-6-10-15/h4-6,9-10,14,16-17,19H,3,7-8,11-13H2,1-2H3,(H,20,21)/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.85 kcal/mol

Physical Properties
Molecular Weight: 288.435 g/mol	logS: -3.81329	SlogP: 3.5177	Reactive groups: 0

Topological Properties
Globularity: 0.0907342	Sterimol/B1: 3.25963	Sterimol/B2: 4.27444	Sterimol/B3: 4.65954
Sterimol/B4: 7.29128	Sterimol/L: 16.1075

Surface and Volume Properties
Accessible surface: 581.577	Positive charged surface: 415.785	Negative charged surface: 165.792	Volume: 318.375
Hydrophobic surface: 496.422	Hydrophilic surface: 85.155

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs03023190
PUBCHEM-ZINC03616326