MMsINC Database Search


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MMsINC code: MMs01708514

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CC(=O)NC(=O)NCCC=1CCCCC=1)c1ccc(cc1)C#N

InChI:

InChI=1/C18H21N3O3/c19-12-15-6-8-16(9-7-15)24-13-17(22)21-18(23)20-11-10-14-4-2-1-3-5-14/h4,6-9H,1-3,5,10-11,13H2,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6123 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -4.15464	SlogP: 2.65338	Reactive groups: 0

Topological Properties
Globularity: 0.021595	Sterimol/B1: 2.88823	Sterimol/B2: 3.34387	Sterimol/B3: 3.53836
Sterimol/B4: 4.83263	Sterimol/L: 23.0109

Surface and Volume Properties
Accessible surface: 631.784	Positive charged surface: 410.826	Negative charged surface: 220.959	Volume: 322.625
Hydrophobic surface: 428.404	Hydrophilic surface: 203.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.