MMsINC Database Search


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MMsINC code: MMs03457122

Type: Neutral
Formula: C₂₂H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)(C)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C22H27N5O/c1-22(2,3)25-18-9-6-10-23-20(18)26-11-13-27(14-12-26)21(28)19-15-16-7-4-5-8-17(16)24-19/h4-10,15,24-25H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.399 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -3.56964	SlogP: 3.7357	Reactive groups: 0

Topological Properties
Globularity: 0.0664777	Sterimol/B1: 2.93893	Sterimol/B2: 3.65522	Sterimol/B3: 4.72663
Sterimol/B4: 6.52482	Sterimol/L: 18.9695

Surface and Volume Properties
Accessible surface: 652.358	Positive charged surface: 437.861	Negative charged surface: 209.084	Volume: 375.625
Hydrophobic surface: 532.746	Hydrophilic surface: 119.612

Pharmacophoric Properties
Hydrogen bond donors: 2	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.