MMsINC Database Search


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MMsINC code: MMs00341030

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CC(=O)NCCCNC(=O)c1ncccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1398 kcal/mol

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

Topological Properties
Globularity: 0.00465786	Sterimol/B1: 2.37864	Sterimol/B2: 2.51225	Sterimol/B3: 3.45464
Sterimol/B4: 5.35879	Sterimol/L: 23.0499

Surface and Volume Properties
Accessible surface: 653.991	Positive charged surface: 431.717	Negative charged surface: 222.274	Volume: 322.75
Hydrophobic surface: 527.373	Hydrophilic surface: 126.618

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.