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PUBCHEM-ZINC05605745

MMsINC code: MMs03322714

Type: Ionized
Formula: C₁₇H₂₆N₅O₃+

SMILES:

O=C(NC(Cc1[nH+]c[nH]c1)C(=O)N1CCCC1C(=O)N)C1CCCC1

InChI:

InChI=1/C17H25N5O3/c18-15(23)14-6-3-7-22(14)17(25)13(8-12-9-19-10-20-12)21-16(24)11-4-1-2-5-11/h9-11,13-14H,1-8H2,(H2,18,23)(H,19,20)(H,21,24)/p+1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3689 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 348.427 g/mol	logS: -2.56205	SlogP: -0.47743	Reactive groups: 0

Topological Properties
Globularity: 0.151392	Sterimol/B1: 3.09218	Sterimol/B2: 3.46803	Sterimol/B3: 5.32852
Sterimol/B4: 8.57311	Sterimol/L: 14.6189

Surface and Volume Properties
Accessible surface: 608.599	Positive charged surface: 494.154	Negative charged surface: 114.445	Volume: 336
Hydrophobic surface: 381.647	Hydrophilic surface: 226.952

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs03322713
PUBCHEM-ZINC05605745