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MMsINC code: MMs00417875

Type: Neutral
Formula: C₁₉H₂₉N₃O₂

SMILES:

O1CCCC1CNC(=O)C(N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C19H29N3O2/c1-16(19(23)20-14-18-8-5-13-24-18)22-11-9-21(10-12-22)15-17-6-3-2-4-7-17/h2-4,6-7,16,18H,5,8-15H2,1H3,(H,20,23)/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.606 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -2.49786	SlogP: 1.7543	Reactive groups: 0

Topological Properties
Globularity: 0.0641739	Sterimol/B1: 2.28912	Sterimol/B2: 3.51274	Sterimol/B3: 5.02681
Sterimol/B4: 6.76073	Sterimol/L: 18.0643

Surface and Volume Properties
Accessible surface: 632.002	Positive charged surface: 482.178	Negative charged surface: 149.824	Volume: 342.5
Hydrophobic surface: 561.444	Hydrophilic surface: 70.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00417876
ASINEX-ZINC04968793