MMsINC Database Search


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MMsINC code: MMs02664265

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C(Nc1cc(ccc1)C(=O)Nc1nccc(c1)C)C1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2069 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.4233	SlogP: 3.77102	Reactive groups: 0

Topological Properties
Globularity: 0.0213214	Sterimol/B1: 3.12846	Sterimol/B2: 3.72346	Sterimol/B3: 4.59069
Sterimol/B4: 6.58372	Sterimol/L: 18.8691

Surface and Volume Properties
Accessible surface: 608.398	Positive charged surface: 410.946	Negative charged surface: 197.452	Volume: 319.375
Hydrophobic surface: 521.559	Hydrophilic surface: 86.839

Pharmacophoric Properties
Hydrogen bond donors: 2	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.