MMsINC Database Search


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MMsINC code: MMs03842199

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O1CCN(CC1)C=1NC(=O)N(C)C(=O)C=1Cc1cc(cc(c1)C)C

InChI:

InChI=1/C18H23N3O3/c1-12-8-13(2)10-14(9-12)11-15-16(21-4-6-24-7-5-21)19-18(23)20(3)17(15)22/h8-10H,4-7,11H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8083 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.63799	SlogP: 1.57131	Reactive groups: 0

Topological Properties
Globularity: 0.188582	Sterimol/B1: 2.30057	Sterimol/B2: 2.49211	Sterimol/B3: 5.03418
Sterimol/B4: 10.2053	Sterimol/L: 13.3134

Surface and Volume Properties
Accessible surface: 559.805	Positive charged surface: 409.147	Negative charged surface: 150.658	Volume: 319.875
Hydrophobic surface: 454.097	Hydrophilic surface: 105.708

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.