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MMsINC code: MMs01355308

Type: Neutral
Formula: C₁₉H₂₉N₃O

SMILES:

O=C(NC1CCCC1)C(N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C19H29N3O/c1-16(19(23)20-18-9-5-6-10-18)22-13-11-21(12-14-22)15-17-7-3-2-4-8-17/h2-4,7-8,16,18H,5-6,9-15H2,1H3,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.301 kcal/mol

Physical Properties
Molecular Weight: 315.461 g/mol	logS: -2.75876	SlogP: 2.5179	Reactive groups: 0

Topological Properties
Globularity: 0.0726938	Sterimol/B1: 1.97776	Sterimol/B2: 3.56498	Sterimol/B3: 5.48726
Sterimol/B4: 6.17449	Sterimol/L: 17.5754

Surface and Volume Properties
Accessible surface: 603.332	Positive charged surface: 447.889	Negative charged surface: 155.444	Volume: 333.75
Hydrophobic surface: 550.206	Hydrophilic surface: 53.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01355309
ENAMINE-ZINC03294883