MMsINC Database Search


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MMsINC code: MMs00729563

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(NCc1ccccc1)c1cccnc1N1CCCC1

InChI:

InChI=1/C17H19N3O/c21-17(19-13-14-7-2-1-3-8-14)15-9-6-10-18-16(15)20-11-4-5-12-20/h1-3,6-10H,4-5,11-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.649 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -2.83182	SlogP: 2.8782	Reactive groups: 0

Topological Properties
Globularity: 0.0751457	Sterimol/B1: 3.57478	Sterimol/B2: 3.8209	Sterimol/B3: 4.22659
Sterimol/B4: 5.79685	Sterimol/L: 16.0739

Surface and Volume Properties
Accessible surface: 549.104	Positive charged surface: 383.731	Negative charged surface: 165.373	Volume: 286.625
Hydrophobic surface: 496.145	Hydrophilic surface: 52.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.