MMsINC Database Search


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MMsINC code: MMs01944451

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O1CCCC1CNC(=O)c1c2cc(OC)ccc2n(CC)c1C

InChI:

InChI=1/C18H24N2O3/c1-4-20-12(2)17(15-10-13(22-3)7-8-16(15)20)18(21)19-11-14-6-5-9-23-14/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0205 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -3.10092	SlogP: 3.15342	Reactive groups: 0

Topological Properties
Globularity: 0.085178	Sterimol/B1: 2.28406	Sterimol/B2: 2.54529	Sterimol/B3: 5.94562
Sterimol/B4: 10.09	Sterimol/L: 14.8089

Surface and Volume Properties
Accessible surface: 601.025	Positive charged surface: 435.091	Negative charged surface: 160.525	Volume: 319.625
Hydrophobic surface: 517.321	Hydrophilic surface: 83.704

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.