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MMsINC code: MMs00845744

Type: Neutral
Formula: C₁₈H₂₈N₂O

SMILES:

O=C(NC1CCCCC1)C(N(CC)CC)c1ccccc1

InChI:

InChI=1/C18H28N2O/c1-3-20(4-2)17(15-11-7-5-8-12-15)18(21)19-16-13-9-6-10-14-16/h5,7-8,11-12,16-17H,3-4,6,9-10,13-14H2,1-2H3,(H,19,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8982 kcal/mol

Physical Properties
Molecular Weight: 288.435 g/mol	logS: -3.55446	SlogP: 3.6139	Reactive groups: 0

Topological Properties
Globularity: 0.112087	Sterimol/B1: 2.54731	Sterimol/B2: 2.86313	Sterimol/B3: 4.49461
Sterimol/B4: 8.6574	Sterimol/L: 14.3277

Surface and Volume Properties
Accessible surface: 537.758	Positive charged surface: 403.806	Negative charged surface: 133.952	Volume: 311.375
Hydrophobic surface: 485.101	Hydrophilic surface: 52.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00845745
CHEMDIV-ZINC00246239