MMsINC Database Search


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MMsINC code: MMs00806400

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(CC=C)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H21N3O2/c1-2-15-24-17-8-6-16(7-9-17)19(23)22-13-11-21(12-14-22)18-5-3-4-10-20-18/h2-10H,1,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.507 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -2.89534	SlogP: 2.6088	Reactive groups: 0

Topological Properties
Globularity: 0.0558484	Sterimol/B1: 3.22956	Sterimol/B2: 3.57419	Sterimol/B3: 4.34084
Sterimol/B4: 7.04202	Sterimol/L: 18.9439

Surface and Volume Properties
Accessible surface: 597.097	Positive charged surface: 401.537	Negative charged surface: 195.561	Volume: 323.25
Hydrophobic surface: 475.33	Hydrophilic surface: 121.767

Pharmacophoric Properties
Hydrogen bond donors: 0	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.