MMsINC Database Search


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MMsINC code: MMs02612023

Type: Neutral
Formula: C₂₀H₂₅N₅O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCCCC2)C)CC1)c1cccnc1

InChI:

InChI=1/C20H25N5O/c1-15-22-18-8-12-25(20(26)16-7-6-9-21-13-16)14-17(18)19(23-15)24-10-4-2-3-5-11-24/h6-7,9,13H,2-5,8,10-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.902 kcal/mol

Physical Properties
Molecular Weight: 351.454 g/mol	logS: -2.36131	SlogP: 3.02529	Reactive groups: 0

Topological Properties
Globularity: 0.233143	Sterimol/B1: 2.56953	Sterimol/B2: 4.05391	Sterimol/B3: 5.64226
Sterimol/B4: 8.34641	Sterimol/L: 13.7366

Surface and Volume Properties
Accessible surface: 581.197	Positive charged surface: 435.334	Negative charged surface: 145.864	Volume: 343.75
Hydrophobic surface: 509.831	Hydrophilic surface: 71.366

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.