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MMsINC code: MMs02857025

Type: Ionized
Formula: C₁₈H₂₅N₄O₄-

SMILES:

OCCCN(CN(C(=O)c1ccccc1)CCCC(=O)[O-])C=1NCCN=1

InChI:

InChI=1/C18H26N4O4/c23-13-5-12-22(18-19-9-10-20-18)14-21(11-4-8-16(24)25)17(26)15-6-2-1-3-7-15/h1-3,6-7,23H,4-5,8-14H2,(H,19,20)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.71746 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -1.62114	SlogP: -0.74	Reactive groups: 0

Topological Properties
Globularity: 0.117357	Sterimol/B1: 2.82159	Sterimol/B2: 3.96176	Sterimol/B3: 4.87068
Sterimol/B4: 8.97158	Sterimol/L: 15.2794

Surface and Volume Properties
Accessible surface: 635.082	Positive charged surface: 425.853	Negative charged surface: 209.229	Volume: 353.625
Hydrophobic surface: 414.019	Hydrophilic surface: 221.063

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02857024
PUBCHEM-ZINC02021987