MMsINC Database Search


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MMsINC code: MMs03202888

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O(C(=O)c1cccnc1)C(\C=C\n1ccnc1)CCCCC

InChI:

InChI=1/C17H21N3O2/c1-2-3-4-7-16(8-11-20-12-10-19-14-20)22-17(21)15-6-5-9-18-13-15/h5-6,8-14,16H,2-4,7H2,1H3/b11-8+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3022 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -3.14825	SlogP: 3.5547	Reactive groups: 0

Topological Properties
Globularity: 0.0777407	Sterimol/B1: 2.88274	Sterimol/B2: 4.32857	Sterimol/B3: 5.86952
Sterimol/B4: 7.6449	Sterimol/L: 15.9972

Surface and Volume Properties
Accessible surface: 594.047	Positive charged surface: 423.71	Negative charged surface: 170.337	Volume: 307.5
Hydrophobic surface: 480.516	Hydrophilic surface: 113.531

Pharmacophoric Properties
Hydrogen bond donors: 0	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.