MMsINC Database Search


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MMsINC code: MMs00657859

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O(CC)c1ccc(Nc2ncnc3n(cnc23)-c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C21H21N5O2/c1-3-27-17-9-5-15(6-10-17)25-20-19-21(23-13-22-20)26(14-24-19)16-7-11-18(12-8-16)28-4-2/h5-14H,3-4H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.149 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -5.87657	SlogP: 4.3565	Reactive groups: 0

Topological Properties
Globularity: 0.0115763	Sterimol/B1: 2.58627	Sterimol/B2: 2.65399	Sterimol/B3: 3.11013
Sterimol/B4: 6.04852	Sterimol/L: 23.567

Surface and Volume Properties
Accessible surface: 683.394	Positive charged surface: 478.034	Negative charged surface: 205.36	Volume: 360.875
Hydrophobic surface: 531.321	Hydrophilic surface: 152.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.