MMsINC Database Search


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MMsINC code: MMs01846823

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O(C)c1ccccc1CNc1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C21H21N5O/c1-14-8-9-18(15(2)10-14)26-21-17(12-25-26)20(23-13-24-21)22-11-16-6-4-5-7-19(16)27-3/h4-10,12-13H,11H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.391 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -5.61322	SlogP: 4.31944	Reactive groups: 0

Topological Properties
Globularity: 0.0494371	Sterimol/B1: 3.8261	Sterimol/B2: 4.06143	Sterimol/B3: 4.16571
Sterimol/B4: 4.86367	Sterimol/L: 19.3447

Surface and Volume Properties
Accessible surface: 651.261	Positive charged surface: 452.742	Negative charged surface: 194.166	Volume: 355.75
Hydrophobic surface: 572.911	Hydrophilic surface: 78.35

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.