MMsINC Database Search


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MMsINC code: MMs02030006

Type: Neutral
Formula: C₂₂H₂₉N₅O₂

SMILES:

O=C1N(CCC(C)C)C(=O)N(c2nc3n(c12)CC(CN3c1ccccc1C)C)C

InChI:

InChI=1/C22H29N5O2/c1-14(2)10-11-25-20(28)18-19(24(5)22(25)29)23-21-26(12-15(3)13-27(18)21)17-9-7-6-8-16(17)4/h6-9,14-15H,10-13H2,1-5H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0459 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -5.31361	SlogP: 4.30382	Reactive groups: 0

Topological Properties
Globularity: 0.0780046	Sterimol/B1: 2.28251	Sterimol/B2: 4.60478	Sterimol/B3: 6.22775
Sterimol/B4: 7.25637	Sterimol/L: 17.9912

Surface and Volume Properties
Accessible surface: 678.151	Positive charged surface: 480.966	Negative charged surface: 197.185	Volume: 395.25
Hydrophobic surface: 540.98	Hydrophilic surface: 137.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.