MMsINC Database Search


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MMsINC code: MMs00406746

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(CC(=O)Nc1cc2ncn(c2cc1)CCC)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5505 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.7483	SlogP: 4.03862	Reactive groups: 0

Topological Properties
Globularity: 0.0217045	Sterimol/B1: 2.54823	Sterimol/B2: 3.64888	Sterimol/B3: 4.35659
Sterimol/B4: 4.70534	Sterimol/L: 21.2673

Surface and Volume Properties
Accessible surface: 618.336	Positive charged surface: 407.24	Negative charged surface: 211.096	Volume: 323.25
Hydrophobic surface: 511.074	Hydrophilic surface: 107.262

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.