MMsINC Database Search


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MMsINC code: MMs01850339

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1ncnc2c1[nH]c1cc(OC)ccc12

InChI:

InChI=1/C22H23N5O2/c1-28-15-7-8-16-17(13-15)25-21-20(16)23-14-24-22(21)27-11-9-26(10-12-27)18-5-3-4-6-19(18)29-2/h3-8,13-14,25H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.814 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -4.60314	SlogP: 3.4549	Reactive groups: 0

Topological Properties
Globularity: 0.0621015	Sterimol/B1: 2.43817	Sterimol/B2: 4.44957	Sterimol/B3: 4.59133
Sterimol/B4: 8.53079	Sterimol/L: 19.0715

Surface and Volume Properties
Accessible surface: 668.8	Positive charged surface: 502.432	Negative charged surface: 159.829	Volume: 372.75
Hydrophobic surface: 555.125	Hydrophilic surface: 113.675

Pharmacophoric Properties
Hydrogen bond donors: 1	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.