MMsINC Database Search


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MMsINC code: MMs00940810

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C1N(N=C(CC1)c1ccccc1)CC(=O)NCc1ncccc1

InChI:

InChI=1/C18H18N4O2/c23-17(20-12-15-8-4-5-11-19-15)13-22-18(24)10-9-16(21-22)14-6-2-1-3-7-14/h1-8,11H,9-10,12-13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1376 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -2.71099	SlogP: 1.9909	Reactive groups: 0

Topological Properties
Globularity: 0.026467	Sterimol/B1: 2.79846	Sterimol/B2: 2.99771	Sterimol/B3: 3.40792
Sterimol/B4: 8.01669	Sterimol/L: 18.6688

Surface and Volume Properties
Accessible surface: 603.591	Positive charged surface: 384.041	Negative charged surface: 219.55	Volume: 311.5
Hydrophobic surface: 490.536	Hydrophilic surface: 113.055

Pharmacophoric Properties
Hydrogen bond donors: 1	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.