MMsINC Database Search


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MMsINC code: MMs00129370

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O1CCCC1CNC(=O)CCn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C17H23N3O2/c1-12-8-15-16(9-13(12)2)20(11-19-15)6-5-17(21)18-10-14-4-3-7-22-14/h8-9,11,14H,3-7,10H2,1-2H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8171 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -3.39594	SlogP: 2.60484	Reactive groups: 0

Topological Properties
Globularity: 0.0407808	Sterimol/B1: 2.89608	Sterimol/B2: 3.20594	Sterimol/B3: 3.99776
Sterimol/B4: 6.99432	Sterimol/L: 18.1081

Surface and Volume Properties
Accessible surface: 595.28	Positive charged surface: 434.413	Negative charged surface: 160.867	Volume: 305.75
Hydrophobic surface: 508.484	Hydrophilic surface: 86.796

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.