MMsINC Database Search


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MMsINC code: MMs02633225

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(C(=O)c1c2c(cccc2)c(nc1)NC1CCCCC1)C

InChI:

InChI=1/C17H20N2O2/c1-21-17(20)15-11-18-16(14-10-6-5-9-13(14)15)19-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4274 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.96521	SlogP: 3.766	Reactive groups: 0

Topological Properties
Globularity: 0.0471277	Sterimol/B1: 2.57125	Sterimol/B2: 3.19979	Sterimol/B3: 3.58741
Sterimol/B4: 9.10826	Sterimol/L: 14.9493

Surface and Volume Properties
Accessible surface: 544.673	Positive charged surface: 400.676	Negative charged surface: 131.206	Volume: 286.375
Hydrophobic surface: 496.296	Hydrophilic surface: 48.377

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.