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MMsINC code: MMs03351563

Type: Ionized
Formula: C₂₁H₂₆N₆O₃+2

SMILES:

O1CC[NH+](CC1)CCN1C(=O)c2[n+]3cc(n(c3[nH]c2N(C)C1=O)-c1ccccc
1)C

InChI:

InChI=1/C21H24N6O3/c1-15-14-26-17-18(22-20(26)27(15)16-6-4-3-5-7-16)23(2)21(29)25(19(17)28)9-8-24-10-12-30-13-11-24/h3-7,14H,8-13H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2085 kcal/mol

Physical Properties
Molecular Weight: 410.478 g/mol	logS: -3.65306	SlogP: -0.22038	Reactive groups: 0

Topological Properties
Globularity: 0.0314487	Sterimol/B1: 2.33818	Sterimol/B2: 2.54492	Sterimol/B3: 4.05069
Sterimol/B4: 8.739	Sterimol/L: 20.0551

Surface and Volume Properties
Accessible surface: 681.744	Positive charged surface: 526.299	Negative charged surface: 155.446	Volume: 389.75
Hydrophobic surface: 529.149	Hydrophilic surface: 152.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 5
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: 0

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Parent related molecule:

MMs03351562
PUBCHEM-ZINC05695856