MMsINC Database Search


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MMsINC code: MMs00808660

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O(C)c1ccccc1\C=N\N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H20N4O/c1-22-16-7-3-2-6-15(16)14-19-21-12-10-20(11-13-21)17-8-4-5-9-18-17/h2-9,14H,10-13H2,1H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.171 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -2.23272	SlogP: 2.2463	Reactive groups: 0

Topological Properties
Globularity: 0.0396402	Sterimol/B1: 2.31938	Sterimol/B2: 2.78121	Sterimol/B3: 4.15717
Sterimol/B4: 7.19737	Sterimol/L: 17.6967

Surface and Volume Properties
Accessible surface: 563.446	Positive charged surface: 434.301	Negative charged surface: 129.145	Volume: 299.75
Hydrophobic surface: 520.984	Hydrophilic surface: 42.462

Pharmacophoric Properties
Hydrogen bond donors: 0	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.