MMsINC Database Search


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MMsINC code: MMs03435612

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1NCCc1ccccc1

InChI:

InChI=1/C19H20N4O2/c20-17-16(21-12-11-14-7-3-1-4-8-14)18(24)22-19(25)23(17)13-15-9-5-2-6-10-15/h1-10,21H,11-13,20H2,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4151 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.78294	SlogP: 1.96487	Reactive groups: 0

Topological Properties
Globularity: 0.0804155	Sterimol/B1: 2.98914	Sterimol/B2: 4.60481	Sterimol/B3: 4.73556
Sterimol/B4: 4.82549	Sterimol/L: 17.6815

Surface and Volume Properties
Accessible surface: 596.059	Positive charged surface: 362.953	Negative charged surface: 233.106	Volume: 322.75
Hydrophobic surface: 437.567	Hydrophilic surface: 158.492

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.