MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03583256

Type: Neutral
Formula: C₁₇H₂₇N₅O₆

SMILES:

O1CCN(CC1)CCCNc1c(C)c(NCCCO)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C17H27N5O6/c1-13-16(18-4-2-6-20-7-10-28-11-8-20)14(21(24)25)12-15(22(26)27)17(13)19-5-3-9-23/h12,18-19,23H,2-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.252 kcal/mol

Physical Properties
Molecular Weight: 397.432 g/mol	logS: -3.1091	SlogP: 1.73992	Reactive groups: 0

Topological Properties
Globularity: 0.0420167	Sterimol/B1: 3.26604	Sterimol/B2: 3.36175	Sterimol/B3: 3.52029
Sterimol/B4: 7.71811	Sterimol/L: 19.3742

Surface and Volume Properties
Accessible surface: 657.317	Positive charged surface: 452.351	Negative charged surface: 204.966	Volume: 359
Hydrophobic surface: 425.976	Hydrophilic surface: 231.341

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03583257
PUBCHEM-ZINC06177580