MMsINC Database Search


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MMsINC code: MMs01883195

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O(C)c1cc2[nH]c3c(N=CN(CCCOCCCC)C3=O)c2cc1

InChI:

InChI=1/C18H23N3O3/c1-3-4-9-24-10-5-8-21-12-19-16-14-7-6-13(23-2)11-15(14)20-17(16)18(21)22/h6-7,11-12,20H,3-5,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2835 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.86355	SlogP: 3.4989	Reactive groups: 0

Topological Properties
Globularity: 0.0367242	Sterimol/B1: 2.3182	Sterimol/B2: 3.3643	Sterimol/B3: 4.39557
Sterimol/B4: 6.0395	Sterimol/L: 22.7597

Surface and Volume Properties
Accessible surface: 629.732	Positive charged surface: 471.145	Negative charged surface: 153.094	Volume: 325.625
Hydrophobic surface: 493.464	Hydrophilic surface: 136.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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.