MMsINC Database Search


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MMsINC code: MMs01837675

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O=C(N(Cc1n2N=C(c3c(-c2nn1)cccc3)C)c1ccccc1)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.555 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -6.16624	SlogP: 4.3765	Reactive groups: 0

Topological Properties
Globularity: 0.108676	Sterimol/B1: 3.06232	Sterimol/B2: 5.04545	Sterimol/B3: 5.19505
Sterimol/B4: 7.34149	Sterimol/L: 16.0722

Surface and Volume Properties
Accessible surface: 623.375	Positive charged surface: 387.785	Negative charged surface: 235.59	Volume: 370.25
Hydrophobic surface: 517.668	Hydrophilic surface: 105.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.