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MMsINC code: MMs00937960

Type: Neutral
Formula: C₁₉H₂₈N₂O

SMILES:

O=C(NC1CCCC1)C(N1CC(CCC1)C)c1ccccc1

InChI:

InChI=1/C19H28N2O/c1-15-8-7-13-21(14-15)18(16-9-3-2-4-10-16)19(22)20-17-11-5-6-12-17/h2-4,9-10,15,17-18H,5-8,11-14H2,1H3,(H,20,22)/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.388 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -3.34074	SlogP: 3.6139	Reactive groups: 0

Topological Properties
Globularity: 0.089544	Sterimol/B1: 3.45128	Sterimol/B2: 3.91419	Sterimol/B3: 5.40169
Sterimol/B4: 6.6663	Sterimol/L: 15.38

Surface and Volume Properties
Accessible surface: 572.242	Positive charged surface: 420.269	Negative charged surface: 151.973	Volume: 322.375
Hydrophobic surface: 534.252	Hydrophilic surface: 37.99

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00937961
CHEMDIV-ZINC04569243