MMsINC Database Search


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MMsINC code: MMs03463338

Type: Neutral
Formula: C₂₂H₂₉N₅O

SMILES:

O=C(N(CCCN(C)c1ncccc1NC(C)C)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C22H29N5O/c1-16(2)24-19-11-7-12-23-21(19)26(3)13-8-14-27(4)22(28)20-15-17-9-5-6-10-18(17)25-20/h5-7,9-12,15-16,24-25H,8,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.576 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -3.29536	SlogP: 3.9817	Reactive groups: 0

Topological Properties
Globularity: 0.0523926	Sterimol/B1: 2.76538	Sterimol/B2: 3.07373	Sterimol/B3: 4.85503
Sterimol/B4: 8.01094	Sterimol/L: 19.9476

Surface and Volume Properties
Accessible surface: 714.315	Positive charged surface: 502.113	Negative charged surface: 206.737	Volume: 390.875
Hydrophobic surface: 619.229	Hydrophilic surface: 95.086

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.