MMsINC Database Search


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MMsINC code: MMs00927835

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O(C(=O)c1c2c(cccc2)c(nc1)NC(CC)CC)C

InChI:

InChI=1/C16H20N2O2/c1-4-11(5-2)18-15-13-9-7-6-8-12(13)14(10-17-15)16(19)20-3/h6-11H,4-5H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0978 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.55203	SlogP: 3.6219	Reactive groups: 0

Topological Properties
Globularity: 0.114648	Sterimol/B1: 2.182	Sterimol/B2: 4.95136	Sterimol/B3: 5.74168
Sterimol/B4: 6.04571	Sterimol/L: 13.9246

Surface and Volume Properties
Accessible surface: 519.365	Positive charged surface: 374.025	Negative charged surface: 135.756	Volume: 277.75
Hydrophobic surface: 440.302	Hydrophilic surface: 79.063

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.