MMsINC Database Search


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MMsINC code: MMs00341037

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(CC(=O)NCCCNC(=O)c1ccncc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H23N3O3/c1-14-4-5-17(12-15(14)2)25-13-18(23)21-8-3-9-22-19(24)16-6-10-20-11-7-16/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4374 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.43977	SlogP: 2.01354	Reactive groups: 0

Topological Properties
Globularity: 0.00503708	Sterimol/B1: 2.37906	Sterimol/B2: 2.51217	Sterimol/B3: 3.15613
Sterimol/B4: 5.51168	Sterimol/L: 23.0276

Surface and Volume Properties
Accessible surface: 667.702	Positive charged surface: 454.255	Negative charged surface: 213.447	Volume: 338.625
Hydrophobic surface: 544.932	Hydrophilic surface: 122.77

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.