MMsINC Database Search


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MMsINC code: MMs00414460

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C(NC1CCCC1)C1CCN(CC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C19H27N3O2/c23-18(21-17-8-4-5-9-17)16-10-12-22(13-11-16)19(24)20-14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3405 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -2.70359	SlogP: 2.9334	Reactive groups: 0

Topological Properties
Globularity: 0.0480234	Sterimol/B1: 2.41227	Sterimol/B2: 3.44276	Sterimol/B3: 3.84599
Sterimol/B4: 7.87391	Sterimol/L: 18.0159

Surface and Volume Properties
Accessible surface: 637.138	Positive charged surface: 451.559	Negative charged surface: 185.58	Volume: 336.125
Hydrophobic surface: 562.668	Hydrophilic surface: 74.47

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.