MMsINC Database Search


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MMsINC code: MMs01031058

Type: Neutral
Formula: C₂₂H₂₉N₅O

SMILES:

O=C(NCc1ncccc1)CCc1c(c2c(nc1C)n(nc2C)C(C)(C)C)C

InChI:

InChI=1/C22H29N5O/c1-14-18(10-11-19(28)24-13-17-9-7-8-12-23-17)15(2)25-21-20(14)16(3)26-27(21)22(4,5)6/h7-9,12H,10-11,13H2,1-6H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8804 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -4.37506	SlogP: 4.33343	Reactive groups: 0

Topological Properties
Globularity: 0.0793044	Sterimol/B1: 2.94201	Sterimol/B2: 3.33918	Sterimol/B3: 5.17178
Sterimol/B4: 7.16052	Sterimol/L: 19.5014

Surface and Volume Properties
Accessible surface: 695.994	Positive charged surface: 470.944	Negative charged surface: 218.993	Volume: 391.125
Hydrophobic surface: 574.94	Hydrophilic surface: 121.054

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: no related molecules available.