MMsINC Database Search


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MMsINC code: MMs03699155

Type: Neutral
Formula: C₂₂H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1N(CC)CC)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C22H27N5O/c1-3-25(4-2)20-10-7-11-23-21(20)26-12-14-27(15-13-26)22(28)19-16-17-8-5-6-9-18(17)24-19/h5-11,16,24H,3-4,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=221.406 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -3.37338	SlogP: 3.3715	Reactive groups: 0

Topological Properties
Globularity: 0.0898408	Sterimol/B1: 1.9861	Sterimol/B2: 2.53957	Sterimol/B3: 5.88741
Sterimol/B4: 8.26233	Sterimol/L: 18.2291

Surface and Volume Properties
Accessible surface: 647.07	Positive charged surface: 439.204	Negative charged surface: 201.358	Volume: 377.75
Hydrophobic surface: 530.722	Hydrophilic surface: 116.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.