MMsINC Database Search


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MMsINC code: MMs03450584

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O(C)c1c2c(c3c4c(n(c3c1)C)cccc4)c(ncc2)NCCN

InChI:

InChI=1/C19H20N4O/c1-23-14-6-4-3-5-12(14)17-15(23)11-16(24-2)13-7-9-21-19(18(13)17)22-10-8-20/h3-7,9,11H,8,10,20H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.889 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.88467	SlogP: 3.6181	Reactive groups: 0

Topological Properties
Globularity: 0.0394358	Sterimol/B1: 2.56527	Sterimol/B2: 2.94476	Sterimol/B3: 3.01168
Sterimol/B4: 9.92071	Sterimol/L: 14.9462

Surface and Volume Properties
Accessible surface: 541.116	Positive charged surface: 397.551	Negative charged surface: 123.026	Volume: 311
Hydrophobic surface: 438.914	Hydrophilic surface: 102.202

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