MMsINC Database Search


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MMsINC code: MMs00179599

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

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

InChI:

InChI=1/C21H23N3O2/c1-12-8-13(2)20-17(9-12)18-10-14(3)23-24(18)21(22-20)16-7-6-15(25-4)11-19(16)26-5/h6-11,21-22H,1-5H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.61 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.75258	SlogP: 4.56046	Reactive groups: 0

Topological Properties
Globularity: 0.148199	Sterimol/B1: 3.97841	Sterimol/B2: 5.14583	Sterimol/B3: 5.50735
Sterimol/B4: 7.06057	Sterimol/L: 16.6296

Surface and Volume Properties
Accessible surface: 627.021	Positive charged surface: 446.465	Negative charged surface: 180.556	Volume: 347.875
Hydrophobic surface: 598.345	Hydrophilic surface: 28.676

Pharmacophoric Properties
Hydrogen bond donors: 1	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.