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MMsINC code: MMs03124105

Type: Neutral
Formula: C₁₇H₂₇N₅O₂

SMILES:

OCCN1CCN(CC1)c1ncc(cc1)C(=O)N1CCN(CC1)C

InChI:

InChI=1/C17H27N5O2/c1-19-4-8-22(9-5-19)17(24)15-2-3-16(18-14-15)21-10-6-20(7-11-21)12-13-23/h2-3,14,23H,4-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.128 kcal/mol

Physical Properties
Molecular Weight: 333.436 g/mol	logS: -0.29647	SlogP: -0.4165	Reactive groups: 0

Topological Properties
Globularity: 0.0371389	Sterimol/B1: 2.55555	Sterimol/B2: 2.7373	Sterimol/B3: 4.1348
Sterimol/B4: 6.29886	Sterimol/L: 19.3627

Surface and Volume Properties
Accessible surface: 610.693	Positive charged surface: 528.499	Negative charged surface: 82.1942	Volume: 328.625
Hydrophobic surface: 501.362	Hydrophilic surface: 109.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03124106
PUBCHEM-ZINC04473039