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MMsINC code: MMs01002116

Type: Neutral
Formula: C₁₉H₂₈N₂O

SMILES:

O=C(NC1CCCCC1)C(N1CCCCC1)c1ccccc1

InChI:

InChI=1/C19H28N2O/c22-19(20-17-12-6-2-7-13-17)18(16-10-4-1-5-11-16)21-14-8-3-9-15-21/h1,4-5,10-11,17-18H,2-3,6-9,12-15H2,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0675 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -3.65419	SlogP: 3.758	Reactive groups: 0

Topological Properties
Globularity: 0.0849255	Sterimol/B1: 2.53209	Sterimol/B2: 3.41594	Sterimol/B3: 3.98546
Sterimol/B4: 9.68742	Sterimol/L: 15.0031

Surface and Volume Properties
Accessible surface: 571.343	Positive charged surface: 426.586	Negative charged surface: 144.757	Volume: 322.25
Hydrophobic surface: 553.354	Hydrophilic surface: 17.989

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

MMs01002117
CHEMDIV-ZINC06725037