MMsINC Database Search


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MMsINC code: MMs01825982

Type: Neutral
Formula: C₁₉H₂₀N₆O₃

SMILES:

OC1CN(c2n(c3c(n2)N(C)C(=O)N(CCC#N)C3=O)C1)c1ccc(cc1)C

InChI:

InChI=1/C19H20N6O3/c1-12-4-6-13(7-5-12)24-10-14(26)11-25-15-16(21-18(24)25)22(2)19(28)23(17(15)27)9-3-8-20/h4-7,14,26H,3,9-11H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5623 kcal/mol

Physical Properties
Molecular Weight: 380.408 g/mol	logS: -3.72085	SlogP: 1.8962	Reactive groups: 0

Topological Properties
Globularity: 0.0329209	Sterimol/B1: 2.63873	Sterimol/B2: 3.30094	Sterimol/B3: 3.62582
Sterimol/B4: 8.56952	Sterimol/L: 19.0178

Surface and Volume Properties
Accessible surface: 621.939	Positive charged surface: 416.868	Negative charged surface: 205.071	Volume: 347
Hydrophobic surface: 406.05	Hydrophilic surface: 215.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.