MMsINC Database Search


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MMsINC code: MMs00904325

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(CCNC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1C)C)C

InChI:

InChI=1/C19H21N3O2/c1-13-4-6-17(14(2)10-13)22-12-21-16-11-15(5-7-18(16)22)19(23)20-8-9-24-3/h4-7,10-12H,8-9H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4979 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.44561	SlogP: 3.01854	Reactive groups: 0

Topological Properties
Globularity: 0.0577149	Sterimol/B1: 2.44549	Sterimol/B2: 3.57014	Sterimol/B3: 4.41167
Sterimol/B4: 7.7375	Sterimol/L: 17.5833

Surface and Volume Properties
Accessible surface: 610.141	Positive charged surface: 421.927	Negative charged surface: 188.214	Volume: 324
Hydrophobic surface: 534.75	Hydrophilic surface: 75.391

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.