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MMsINC code: MMs02496336

Type: Neutral
Formula: C₂₂H₃₀N₆O₄

SMILES:

Oc1c2c(C(=O)c3c(C2=O)c(NCCNCCN)ccc3NCCNCCN)c(O)cc1

InChI:

InChI=1/C22H30N6O4/c23-5-7-25-9-11-27-13-1-2-14(28-12-10-26-8-6-24)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,25-30H,5-12,23-24H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.105 kcal/mol

Physical Properties
Molecular Weight: 442.52 g/mol	logS: -1.67062	SlogP: -0.2064	Reactive groups: 0

Topological Properties
Globularity: 0.010926	Sterimol/B1: 2.33405	Sterimol/B2: 2.71358	Sterimol/B3: 4.32386
Sterimol/B4: 9.79561	Sterimol/L: 22.7565

Surface and Volume Properties
Accessible surface: 773.03	Positive charged surface: 610.584	Negative charged surface: 162.445	Volume: 419.625
Hydrophobic surface: 460.442	Hydrophilic surface: 312.588

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02496337
NCID-ZINC05762744