MMsINC Database Search


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MMsINC code: MMs01731410

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1)\C=N\NC(=O)C(Cn1c2c(nc1)cccc2)C

InChI:

InChI=1/C19H20N4O2/c1-14(12-23-13-20-17-5-3-4-6-18(17)23)19(24)22-21-11-15-7-9-16(25-2)10-8-15/h3-11,13-14H,12H2,1-2H3,(H,22,24)/b21-11+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1758 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.01237	SlogP: 3.0977	Reactive groups: 0

Topological Properties
Globularity: 0.0529885	Sterimol/B1: 2.01304	Sterimol/B2: 3.75838	Sterimol/B3: 4.15039
Sterimol/B4: 6.97614	Sterimol/L: 20.7543

Surface and Volume Properties
Accessible surface: 627.2	Positive charged surface: 407.986	Negative charged surface: 219.214	Volume: 332
Hydrophobic surface: 498.802	Hydrophilic surface: 128.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.