MMsINC Database Search


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MMsINC code: MMs00872440

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1OC)C1n2c(nc3c2cccc3)-c2c(N1C)cccc2

InChI:

InChI=1/C23H21N3O2/c1-25-18-10-6-4-8-16(18)22-24-17-9-5-7-11-19(17)26(22)23(25)15-12-13-20(27-2)21(14-15)28-3/h4-14,23H,1-3H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.428 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.20989	SlogP: 4.8127	Reactive groups: 0

Topological Properties
Globularity: 0.170233	Sterimol/B1: 3.35064	Sterimol/B2: 4.05818	Sterimol/B3: 5.15923
Sterimol/B4: 8.72602	Sterimol/L: 16.2749

Surface and Volume Properties
Accessible surface: 601.445	Positive charged surface: 412.955	Negative charged surface: 188.49	Volume: 357
Hydrophobic surface: 559.818	Hydrophilic surface: 41.627

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.