MMsINC Database Search


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MMsINC code: MMs01637560

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(=O)c1c2CCCCc2nc2c1cccc2)CC(=O)NC

InChI:

InChI=1/C17H18N2O3/c1-18-15(20)10-22-17(21)16-11-6-2-4-8-13(11)19-14-9-5-3-7-12(14)16/h2,4,6,8H,3,5,7,9-10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0338 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.61653	SlogP: 2.01634	Reactive groups: 0

Topological Properties
Globularity: 0.0773901	Sterimol/B1: 2.17824	Sterimol/B2: 5.00674	Sterimol/B3: 5.23336
Sterimol/B4: 6.98869	Sterimol/L: 14.7485

Surface and Volume Properties
Accessible surface: 545.52	Positive charged surface: 377.1	Negative charged surface: 163.819	Volume: 285.375
Hydrophobic surface: 440.779	Hydrophilic surface: 104.741

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