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MMsINC code: MMs02849343

Type: Ionized
Formula: C₁₇H₂₃N₆O+

SMILES:

O=C(NCC[NH+]1CCN(CC1)c1ncccn1)c1ccc(N)cc1

InChI:

InChI=1/C17H22N6O/c18-15-4-2-14(3-5-15)16(24)19-8-9-22-10-12-23(13-11-22)17-20-6-1-7-21-17/h1-7H,8-13,18H2,(H,19,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4589 kcal/mol

Physical Properties
Molecular Weight: 327.412 g/mol	logS: -2.50058	SlogP: -0.8063	Reactive groups: 0

Topological Properties
Globularity: 0.0265669	Sterimol/B1: 2.61013	Sterimol/B2: 3.50092	Sterimol/B3: 3.8874
Sterimol/B4: 4.04345	Sterimol/L: 21.4633

Surface and Volume Properties
Accessible surface: 620.9	Positive charged surface: 488.408	Negative charged surface: 132.492	Volume: 329.5
Hydrophobic surface: 459.33	Hydrophilic surface: 161.57

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

MMs02849342
PUBCHEM-ZINC02011255