MMsINC Database Search


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MMsINC code: MMs02654568

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

o1nc(nc1C1N(CCCC1)C(=O)NCC)-c1ccc(cc1)C

InChI:

InChI=1/C17H22N4O2/c1-3-18-17(22)21-11-5-4-6-14(21)16-19-15(20-23-16)13-9-7-12(2)8-10-13/h7-10,14H,3-6,11H2,1-2H3,(H,18,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1858 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -4.62037	SlogP: 3.39702	Reactive groups: 0

Topological Properties
Globularity: 0.0603267	Sterimol/B1: 2.49767	Sterimol/B2: 3.54581	Sterimol/B3: 3.77658
Sterimol/B4: 9.35685	Sterimol/L: 16.3915

Surface and Volume Properties
Accessible surface: 590.27	Positive charged surface: 407.608	Negative charged surface: 182.662	Volume: 307.875
Hydrophobic surface: 504.917	Hydrophilic surface: 85.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.