MMsINC Database Search


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MMsINC code: MMs01964059

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CCn1ccnc1C)c1cc(ccc1)C

InChI:

InChI=1/C22H23N5O/c1-15-5-4-6-17(13-15)22(28)24-18-7-8-20-19(14-18)25-21(26(20)3)9-11-27-12-10-23-16(27)2/h4-8,10,12-14H,9,11H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4619 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -4.29421	SlogP: 4.50721	Reactive groups: 0

Topological Properties
Globularity: 0.0158506	Sterimol/B1: 2.53665	Sterimol/B2: 2.55691	Sterimol/B3: 3.56409
Sterimol/B4: 8.38671	Sterimol/L: 20.9683

Surface and Volume Properties
Accessible surface: 679.677	Positive charged surface: 444.013	Negative charged surface: 235.664	Volume: 375.625
Hydrophobic surface: 586.649	Hydrophilic surface: 93.028

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.