MMsINC Database Search


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MMsINC code: MMs01028006

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H18N4O2/c1-12(14-7-4-3-5-8-14)18-16(22)11-21-17(23)15-9-6-10-20(15)13(2)19-21/h3-10,12H,11H2,1-2H3,(H,18,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1275 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -2.93305	SlogP: 2.0983	Reactive groups: 0

Topological Properties
Globularity: 0.0652313	Sterimol/B1: 2.3386	Sterimol/B2: 3.67634	Sterimol/B3: 3.72366
Sterimol/B4: 7.24203	Sterimol/L: 17.2133

Surface and Volume Properties
Accessible surface: 573.111	Positive charged surface: 330.967	Negative charged surface: 242.145	Volume: 301.125
Hydrophobic surface: 439.721	Hydrophilic surface: 133.39

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

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.