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MMsINC code: MMs03470829

Type: Neutral
Formula: C₁₇H₂₄N₄O₂

SMILES:

O1C(CCC1n1c2nccc(NC3CCCCC3)c2nc1)CO

InChI:

InChI=1/C17H24N4O2/c22-10-13-6-7-15(23-13)21-11-19-16-14(8-9-18-17(16)21)20-12-4-2-1-3-5-12/h8-9,11-13,15,22H,1-7,10H2,(H,18,20)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1562 kcal/mol

Physical Properties
Molecular Weight: 316.405 g/mol	logS: -3.31832	SlogP: 2.9413	Reactive groups: 0

Topological Properties
Globularity: 0.0461746	Sterimol/B1: 3.43299	Sterimol/B2: 3.51991	Sterimol/B3: 3.57816
Sterimol/B4: 5.30321	Sterimol/L: 18.1034

Surface and Volume Properties
Accessible surface: 580.802	Positive charged surface: 470.458	Negative charged surface: 110.344	Volume: 310.625
Hydrophobic surface: 470.509	Hydrophilic surface: 110.293

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.