MMsINC Database Search


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MMsINC code: MMs00239737

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C)c1cc(Nc2ncccc2C(=O)NCCc2ccccc2)ccc1

InChI:

InChI=1/C21H21N3O2/c1-26-18-10-5-9-17(15-18)24-20-19(11-6-13-22-20)21(25)23-14-12-16-7-3-2-4-8-16/h2-11,13,15H,12,14H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.94 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.0842	SlogP: 3.80627	Reactive groups: 0

Topological Properties
Globularity: 0.0343724	Sterimol/B1: 2.44945	Sterimol/B2: 2.9215	Sterimol/B3: 4.27869
Sterimol/B4: 9.87418	Sterimol/L: 18.7441

Surface and Volume Properties
Accessible surface: 652.696	Positive charged surface: 435.232	Negative charged surface: 217.465	Volume: 345.75
Hydrophobic surface: 588.763	Hydrophilic surface: 63.933

Pharmacophoric Properties
Hydrogen bond donors: 2	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.