MMsINC Database Search


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MMsINC code: MMs00329902

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC1CCCCC1)c1cc(cc(c1)C)C

InChI:

InChI=1/C19H26N2O2/c1-13-8-14(2)10-17(9-13)21-12-15(11-18(21)22)19(23)20-16-6-4-3-5-7-16/h8-10,15-16H,3-7,11-12H2,1-2H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2807 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.85977	SlogP: 3.10524	Reactive groups: 0

Topological Properties
Globularity: 0.109439	Sterimol/B1: 2.48611	Sterimol/B2: 2.50298	Sterimol/B3: 6.35485
Sterimol/B4: 6.95861	Sterimol/L: 16.434

Surface and Volume Properties
Accessible surface: 598.836	Positive charged surface: 419.764	Negative charged surface: 179.072	Volume: 325
Hydrophobic surface: 533.865	Hydrophilic surface: 64.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.