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MMsINC code: MMs00972393

Type: Ionized
Formula: C₁₈H₃₁N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCCC)CN1CC[NH+](CC1)CC)C

InChI:

InChI=1/C18H30N6O2/c1-4-6-7-8-24-14(13-23-11-9-22(5-2)10-12-23)19-16-15(24)17(25)20-18(26)21(16)3/h4-13H2,1-3H3,(H,20,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.82981 kcal/mol

Physical Properties
Molecular Weight: 363.486 g/mol	logS: -2.40656	SlogP: 0.6261	Reactive groups: 0

Topological Properties
Globularity: 0.0754568	Sterimol/B1: 2.20796	Sterimol/B2: 3.47854	Sterimol/B3: 3.86675
Sterimol/B4: 12.0839	Sterimol/L: 16.5492

Surface and Volume Properties
Accessible surface: 663.575	Positive charged surface: 539.932	Negative charged surface: 123.643	Volume: 368.625
Hydrophobic surface: 461.034	Hydrophilic surface: 202.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00972392
CHEMDIV-ZINC04951862