MMsINC Database Search


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MMsINC code: MMs02203487

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O(\C(=N/C1CCCCC1)\NC1CCCCC1)C(=O)c1cccnc1

InChI:

InChI=1/C19H27N3O2/c23-18(15-8-7-13-20-14-15)24-19(21-16-9-3-1-4-10-16)22-17-11-5-2-6-12-17/h7-8,13-14,16-17H,1-6,9-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7333 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -3.68252	SlogP: 3.8494	Reactive groups: 0

Topological Properties
Globularity: 0.103787	Sterimol/B1: 2.54937	Sterimol/B2: 3.57034	Sterimol/B3: 3.66755
Sterimol/B4: 11.3432	Sterimol/L: 15.4739

Surface and Volume Properties
Accessible surface: 616.658	Positive charged surface: 477.258	Negative charged surface: 139.4	Volume: 337.375
Hydrophobic surface: 564.375	Hydrophilic surface: 52.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.