MMsINC Database Search


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MMsINC code: MMs01027933

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(N=Cn2c1ccc2)CC(=O)NCCCc1ccccc1

InChI:

InChI=1/C17H18N4O2/c22-16(18-10-4-8-14-6-2-1-3-7-14)12-21-17(23)15-9-5-11-20(15)13-19-21/h1-3,5-7,9,11,13H,4,8,10,12H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5907 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -2.758	SlogP: 1.48427	Reactive groups: 0

Topological Properties
Globularity: 0.0304057	Sterimol/B1: 3.10608	Sterimol/B2: 3.73677	Sterimol/B3: 3.99932
Sterimol/B4: 4.32024	Sterimol/L: 20.0304

Surface and Volume Properties
Accessible surface: 590.143	Positive charged surface: 360.495	Negative charged surface: 229.648	Volume: 302.5
Hydrophobic surface: 439.855	Hydrophilic surface: 150.288

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.