MMsINC Database Search


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MMsINC code: MMs02698631

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1cnc(nc1C)-c1ccccc1

InChI:

InChI=1/C20H19N3O/c1-13-9-10-17(11-14(13)2)23-20(24)18-12-21-19(22-15(18)3)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.895 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -6.20462	SlogP: 4.32116	Reactive groups: 0

Topological Properties
Globularity: 0.0138402	Sterimol/B1: 3.11342	Sterimol/B2: 3.14141	Sterimol/B3: 3.80217
Sterimol/B4: 5.31476	Sterimol/L: 19.3164

Surface and Volume Properties
Accessible surface: 591.036	Positive charged surface: 362.864	Negative charged surface: 223.054	Volume: 319.125
Hydrophobic surface: 541.686	Hydrophilic surface: 49.35

Pharmacophoric Properties
Hydrogen bond donors: 1	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.