MMsINC Database Search


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MMsINC code: MMs02667919

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.358 kcal/mol

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

Topological Properties
Globularity: 0.129583	Sterimol/B1: 4.6238	Sterimol/B2: 4.70025	Sterimol/B3: 5.64184
Sterimol/B4: 6.54666	Sterimol/L: 15.343

Surface and Volume Properties
Accessible surface: 599.525	Positive charged surface: 402.088	Negative charged surface: 197.436	Volume: 330.25
Hydrophobic surface: 528.823	Hydrophilic surface: 70.702

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.