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MMsINC code: MMs02934404

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C(N\C(=C/c1cccnc1)\C(=O)N1CCNCC1)c1ccccc1

InChI:

InChI=1/C19H20N4O2/c24-18(16-6-2-1-3-7-16)22-17(13-15-5-4-8-21-14-15)19(25)23-11-9-20-10-12-23/h1-8,13-14,20H,9-12H2,(H,22,24)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.654 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -2.5945	SlogP: 1.2843	Reactive groups: 0

Topological Properties
Globularity: 0.113245	Sterimol/B1: 3.88174	Sterimol/B2: 3.9582	Sterimol/B3: 4.34371
Sterimol/B4: 6.58066	Sterimol/L: 16.3338

Surface and Volume Properties
Accessible surface: 569.798	Positive charged surface: 396.068	Negative charged surface: 173.73	Volume: 324
Hydrophobic surface: 489.308	Hydrophilic surface: 80.49

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02934405
PUBCHEM-ZINC02837216