MMsINC Database Search


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MMsINC code: MMs02520758

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O(C)c1ccccc1C(=O)NCC(N(C)C)c1cccnc1

InChI:

InChI=1/C17H21N3O2/c1-20(2)15(13-7-6-10-18-11-13)12-19-17(21)14-8-4-5-9-16(14)22-3/h4-11,15H,12H2,1-3H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.521 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -1.98904	SlogP: 2.2184	Reactive groups: 0

Topological Properties
Globularity: 0.0635297	Sterimol/B1: 2.29463	Sterimol/B2: 4.10864	Sterimol/B3: 5.61842
Sterimol/B4: 5.79185	Sterimol/L: 15.8173

Surface and Volume Properties
Accessible surface: 563.958	Positive charged surface: 429.571	Negative charged surface: 134.387	Volume: 300.125
Hydrophobic surface: 508.87	Hydrophilic surface: 55.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02520759
NIH-ZINC00245603