MMsINC Database Search


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MMsINC code: MMs02640991

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C1N(CCN1CC(=O)NC1CCCCC1)Cc1ccccc1C

InChI:

InChI=1/C19H27N3O2/c1-15-7-5-6-8-16(15)13-21-11-12-22(19(21)24)14-18(23)20-17-9-3-2-4-10-17/h5-8,17H,2-4,9-14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9807 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -3.42672	SlogP: 2.94792	Reactive groups: 0

Topological Properties
Globularity: 0.0610033	Sterimol/B1: 2.51092	Sterimol/B2: 3.49815	Sterimol/B3: 4.03739
Sterimol/B4: 6.6985	Sterimol/L: 18.3286

Surface and Volume Properties
Accessible surface: 611.408	Positive charged surface: 457.049	Negative charged surface: 154.359	Volume: 337.5
Hydrophobic surface: 543.869	Hydrophilic surface: 67.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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.