MMsINC Database Search


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MMsINC code: MMs01787444

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.521 kcal/mol

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

Topological Properties
Globularity: 0.122188	Sterimol/B1: 2.21471	Sterimol/B2: 3.7935	Sterimol/B3: 5.93012
Sterimol/B4: 7.30109	Sterimol/L: 15.7849

Surface and Volume Properties
Accessible surface: 569.301	Positive charged surface: 388.857	Negative charged surface: 174.768	Volume: 323.5
Hydrophobic surface: 421.569	Hydrophilic surface: 147.732

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.