MMsINC Database Search


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MMsINC code: MMs00097729

Type: Neutral
Formula: C₁₉H₂₈N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1CCC)cccc2)C1CCCCC1

InChI:

InChI=1/C19H28N2O2/c1-2-8-19-20-17-11-6-7-12-18(17)21(19)13-15(22)14-23-16-9-4-3-5-10-16/h6-7,11-12,15-16,22H,2-5,8-10,13-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2994 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -3.81911	SlogP: 3.96537	Reactive groups: 0

Topological Properties
Globularity: 0.0525743	Sterimol/B1: 2.07813	Sterimol/B2: 2.72516	Sterimol/B3: 4.01477
Sterimol/B4: 10.4661	Sterimol/L: 16.8295

Surface and Volume Properties
Accessible surface: 612.573	Positive charged surface: 440.267	Negative charged surface: 172.306	Volume: 333.125
Hydrophobic surface: 530.605	Hydrophilic surface: 81.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.