MMsINC Database Search


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MMsINC code: MMs01189612

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(N(Cc1cccnc1)Cc1n(nc(c1)C)C)c1cc2c(nc1)cccc2

InChI:

InChI=1/C22H21N5O/c1-16-10-20(26(2)25-16)15-27(14-17-6-5-9-23-12-17)22(28)19-11-18-7-3-4-8-21(18)24-13-19/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.591 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -3.08758	SlogP: 4.40632	Reactive groups: 0

Topological Properties
Globularity: 0.0916645	Sterimol/B1: 2.17934	Sterimol/B2: 3.14303	Sterimol/B3: 4.15223
Sterimol/B4: 12.4193	Sterimol/L: 14.8671

Surface and Volume Properties
Accessible surface: 626.646	Positive charged surface: 395.891	Negative charged surface: 225.47	Volume: 363.125
Hydrophobic surface: 529.089	Hydrophilic surface: 97.557

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.