MMsINC Database Search


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MMsINC code: MMs02031401

Type: Neutral
Formula: C₂₂H₂₉N₅O₂

SMILES:

O=C1N(CC)C(=O)N(c2nc3n(c12)CC(CN3c1ccc(cc1)CCCC)C)C

InChI:

InChI=1/C22H29N5O2/c1-5-7-8-16-9-11-17(12-10-16)26-13-15(3)14-27-18-19(23-21(26)27)24(4)22(29)25(6-2)20(18)28/h9-12,15H,5-8,13-14H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5373 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -5.94051	SlogP: 4.31177	Reactive groups: 0

Topological Properties
Globularity: 0.0327242	Sterimol/B1: 2.2249	Sterimol/B2: 4.15535	Sterimol/B3: 4.50966
Sterimol/B4: 8.68533	Sterimol/L: 20.0588

Surface and Volume Properties
Accessible surface: 696.941	Positive charged surface: 506.047	Negative charged surface: 190.894	Volume: 395.875
Hydrophobic surface: 540.47	Hydrophilic surface: 156.471

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.