MMsINC Database Search


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MMsINC code: MMs00351422

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N(C(=O)CC1NC1CCCCC1C)c1ccccc1

InChI:

InChI=1/C17H22N2O2/c1-12-7-5-6-10-14(12)18-15-11-16(20)19(17(15)21)13-8-3-2-4-9-13/h2-4,8-9,12,14-15,18H,5-7,10-11H2,1H3/t12-,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3407 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.3389	SlogP: 2.4868	Reactive groups: 0

Topological Properties
Globularity: 0.0671239	Sterimol/B1: 2.2436	Sterimol/B2: 2.97762	Sterimol/B3: 4.28954
Sterimol/B4: 6.51431	Sterimol/L: 16.477

Surface and Volume Properties
Accessible surface: 532.079	Positive charged surface: 341.965	Negative charged surface: 190.114	Volume: 288.75
Hydrophobic surface: 431.757	Hydrophilic surface: 100.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.