MMsINC Database Search


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MMsINC code: MMs01964416

Type: Neutral
Formula: C₂₂H₂₉N₅O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)CC(C)C)Cn1ccnc1)C1CCCCC1

InChI:

InChI=1/C22H29N5O/c1-16(2)13-27-20-9-8-18(24-22(28)17-6-4-3-5-7-17)12-19(20)25-21(27)14-26-11-10-23-15-26/h8-12,15-17H,3-7,13-14H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5417 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -4.5839	SlogP: 4.9887	Reactive groups: 0

Topological Properties
Globularity: 0.0561935	Sterimol/B1: 2.30544	Sterimol/B2: 3.45815	Sterimol/B3: 4.09598
Sterimol/B4: 9.16852	Sterimol/L: 18.3333

Surface and Volume Properties
Accessible surface: 671.252	Positive charged surface: 495.045	Negative charged surface: 176.207	Volume: 385.875
Hydrophobic surface: 539.356	Hydrophilic surface: 131.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.