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NIH-ZINC04103328

MMsINC code: MMs02531912

Type: Ionized
Formula: C₂₆H₃₈N₇O₃+

SMILES:

O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)C)C1(CC[NH+](CC1)C)c1nnnn1CCOC

InChI:

InChI=1/C26H37N7O3/c1-19-6-7-23-20(15-19)16-21(24(34)27-23)17-32(18-22-5-4-13-36-22)26(8-10-31(2)11-9-26)25-28-29-30-33(25)12-14-35-3/h6-7,15-16,22H,4-5,8-14,17-18H2,1-3H3,(H,27,34)/p+1/t22-/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8065 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 496.636 g/mol	logS: -3.30444	SlogP: 1.22632	Reactive groups: 0

Topological Properties
Globularity: 0.235043	Sterimol/B1: 3.2677	Sterimol/B2: 4.38913	Sterimol/B3: 7.36472
Sterimol/B4: 8.8981	Sterimol/L: 18.6974

Surface and Volume Properties
Accessible surface: 780.145	Positive charged surface: 590.596	Negative charged surface: 155.849	Volume: 490.25
Hydrophobic surface: 656.056	Hydrophilic surface: 124.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02531911
NIH-ZINC04103328