MMsINC Database Search


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MMsINC code: MMs00319216

Type: Ionized
Formula: C₂₂H₂₄N₅O₃+

SMILES:

O1CC[NH+](CC1)Cc1nc2N(C)C(=O)NC(=O)c2n1Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H23N5O3/c1-25-20-19(21(28)24-22(25)29)27(18(23-20)14-26-9-11-30-12-10-26)13-16-7-4-6-15-5-2-3-8-17(15)16/h2-8H,9-14H2,1H3,(H,24,28,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0507 kcal/mol

Physical Properties
Molecular Weight: 406.466 g/mol	logS: -4.41046	SlogP: 1.3321	Reactive groups: 0

Topological Properties
Globularity: 0.226339	Sterimol/B1: 3.19712	Sterimol/B2: 3.95225	Sterimol/B3: 5.69081
Sterimol/B4: 9.41657	Sterimol/L: 13.8098

Surface and Volume Properties
Accessible surface: 643.897	Positive charged surface: 456.274	Negative charged surface: 180.826	Volume: 384.125
Hydrophobic surface: 484.278	Hydrophilic surface: 159.619

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:

MMs00319215
ASINEX-ZINC04225561