MMsINC Database Search


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MMsINC code: MMs00855144

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C(NCCc1[nH]c2c(n1)cccc2)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C18H18N4O2/c1-12(23)20-14-6-4-5-13(11-14)18(24)19-10-9-17-21-15-7-2-3-8-16(15)22-17/h2-8,11H,9-10H2,1H3,(H,19,24)(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3189 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.82135	SlogP: 2.49377	Reactive groups: 0

Topological Properties
Globularity: 0.0227446	Sterimol/B1: 2.36277	Sterimol/B2: 2.98036	Sterimol/B3: 3.93768
Sterimol/B4: 7.61368	Sterimol/L: 20

Surface and Volume Properties
Accessible surface: 607.738	Positive charged surface: 375.403	Negative charged surface: 232.335	Volume: 310.5
Hydrophobic surface: 466.224	Hydrophilic surface: 141.514

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.