MMsINC Database Search


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MMsINC code: MMs02667920

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1cc(O)ccc1C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C

InChI:

InChI=1/C20H21N3O2/c1-11-7-12(2)19-16(8-11)17-9-13(3)22-23(17)20(21-19)15-6-5-14(24)10-18(15)25-4/h5-10,20-21,24H,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.976 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.34025	SlogP: 4.25746	Reactive groups: 0

Topological Properties
Globularity: 0.133124	Sterimol/B1: 4.54389	Sterimol/B2: 4.78629	Sterimol/B3: 5.63034
Sterimol/B4: 6.17538	Sterimol/L: 15.4179

Surface and Volume Properties
Accessible surface: 597.79	Positive charged surface: 402.837	Negative charged surface: 194.953	Volume: 327
Hydrophobic surface: 528.081	Hydrophilic surface: 69.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.