MMsINC Database Search


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MMsINC code: MMs00341025

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CC(=O)NCCCNC(=O)c1ncccc1)c1cc(ccc1)C

InChI:

InChI=1/C18H21N3O3/c1-14-6-4-7-15(12-14)24-13-17(22)20-10-5-11-21-18(23)16-8-2-3-9-19-16/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0809 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.11877	SlogP: 1.70512	Reactive groups: 0

Topological Properties
Globularity: 0.00467998	Sterimol/B1: 2.3787	Sterimol/B2: 2.51238	Sterimol/B3: 3.0816
Sterimol/B4: 5.43218	Sterimol/L: 22.9497

Surface and Volume Properties
Accessible surface: 655.632	Positive charged surface: 433.015	Negative charged surface: 222.617	Volume: 321.75
Hydrophobic surface: 528.691	Hydrophilic surface: 126.941

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.