MMsINC Database Search


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MMsINC code: MMs00530915

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O(C)c1cc(ccc1OC)CCNc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C21H21N5O2/c1-27-18-9-8-15(12-19(18)28-2)10-11-22-20-17-13-25-26(21(17)24-14-23-20)16-6-4-3-5-7-16/h3-9,12-14H,10-11H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.883 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -5.09068	SlogP: 3.48727	Reactive groups: 0

Topological Properties
Globularity: 0.0476031	Sterimol/B1: 2.29269	Sterimol/B2: 3.88826	Sterimol/B3: 4.29969
Sterimol/B4: 6.95333	Sterimol/L: 21.6474

Surface and Volume Properties
Accessible surface: 674.621	Positive charged surface: 493.681	Negative charged surface: 175.589	Volume: 362.25
Hydrophobic surface: 574.202	Hydrophilic surface: 100.419

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.