MMsINC Database Search


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MMsINC code: MMs00417895

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O(c1ccc(NC(=O)CN2CCN(CC2)c2ncccn2)cc1)c1ccccc1

InChI:

InChI=1/C22H23N5O2/c28-21(17-26-13-15-27(16-14-26)22-23-11-4-12-24-22)25-18-7-9-20(10-8-18)29-19-5-2-1-3-6-19/h1-12H,13-17H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.845 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -4.64276	SlogP: 3.0296	Reactive groups: 0

Topological Properties
Globularity: 0.0465898	Sterimol/B1: 2.7846	Sterimol/B2: 3.31206	Sterimol/B3: 5.20546
Sterimol/B4: 5.52078	Sterimol/L: 21.771

Surface and Volume Properties
Accessible surface: 689.869	Positive charged surface: 496.662	Negative charged surface: 193.207	Volume: 377.25
Hydrophobic surface: 618.07	Hydrophilic surface: 71.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00417896
ASINEX-ZINC04968822