MMsINC Database Search


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MMsINC code: MMs00466394

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CC=C)C1=O)C

InChI:

InChI=1/C19H21N3O3/c1-4-8-21-11-16(23)22-9-7-13-14-10-12(25-3)5-6-15(14)20-17(13)19(22,2)18(21)24/h4-6,10,20H,1,7-9,11H2,2-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.441 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.14095	SlogP: 2.11607	Reactive groups: 0

Topological Properties
Globularity: 0.0822641	Sterimol/B1: 1.969	Sterimol/B2: 4.77602	Sterimol/B3: 5.68166
Sterimol/B4: 5.95182	Sterimol/L: 16.9478

Surface and Volume Properties
Accessible surface: 569.272	Positive charged surface: 391.363	Negative charged surface: 173.037	Volume: 322.625
Hydrophobic surface: 419.651	Hydrophilic surface: 149.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.