MMsINC Database Search


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MMsINC code: MMs02105975

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2ncccc2n1OCc1ccc(cc1)C

InChI:

InChI=1/C21H19N3O2/c1-15-5-7-16(8-6-15)14-26-24-19-4-3-13-22-20(19)23-21(24)17-9-11-18(25-2)12-10-17/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0989 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -6.78815	SlogP: 4.31052	Reactive groups: 0

Topological Properties
Globularity: 0.0300477	Sterimol/B1: 2.64332	Sterimol/B2: 3.02839	Sterimol/B3: 3.1766
Sterimol/B4: 10.4887	Sterimol/L: 15.6184

Surface and Volume Properties
Accessible surface: 607.549	Positive charged surface: 381.222	Negative charged surface: 226.327	Volume: 340.5
Hydrophobic surface: 540.514	Hydrophilic surface: 67.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.