MMsINC Database Search


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MMsINC code: MMs01634412

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)C(=O)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C19H20N4O2/c1-25-18-5-3-2-4-17(18)22-8-10-23(11-9-22)19(24)14-6-7-15-16(12-14)21-13-20-15/h2-7,12-13H,8-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.253 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.76569	SlogP: 2.5339	Reactive groups: 0

Topological Properties
Globularity: 0.110475	Sterimol/B1: 2.42537	Sterimol/B2: 3.21097	Sterimol/B3: 5.49271
Sterimol/B4: 6.57365	Sterimol/L: 16.0867

Surface and Volume Properties
Accessible surface: 588.117	Positive charged surface: 430.13	Negative charged surface: 157.987	Volume: 321
Hydrophobic surface: 486.573	Hydrophilic surface: 101.544

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: no related molecules available.