MMsINC Database Search


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MMsINC code: MMs00584675

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H21N3O3/c1-14-2-6-16(7-3-14)20-19(24)21-17-8-4-15(5-9-17)18(23)22-10-12-25-13-11-22/h2-9H,10-13H2,1H3,(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.434 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -4.05759	SlogP: 3.11142	Reactive groups: 0

Topological Properties
Globularity: 0.0568215	Sterimol/B1: 2.52713	Sterimol/B2: 3.89945	Sterimol/B3: 4.65168
Sterimol/B4: 6.25254	Sterimol/L: 19.1605

Surface and Volume Properties
Accessible surface: 602.67	Positive charged surface: 407.91	Negative charged surface: 194.759	Volume: 326.75
Hydrophobic surface: 494.28	Hydrophilic surface: 108.39

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.