MMsINC Database Search


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MMsINC code: MMs01964314

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CCn1nc(cc1C)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9421 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -4.2866	SlogP: 4.50721	Reactive groups: 0

Topological Properties
Globularity: 0.010627	Sterimol/B1: 2.76724	Sterimol/B2: 2.929	Sterimol/B3: 4.45133
Sterimol/B4: 5.8915	Sterimol/L: 22.3944

Surface and Volume Properties
Accessible surface: 681.586	Positive charged surface: 428.488	Negative charged surface: 253.098	Volume: 372
Hydrophobic surface: 599.833	Hydrophilic surface: 81.753

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.