MMsINC Database Search


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MMsINC code: MMs00867702

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2ccc(OCCCC)cc2)cc1

InChI:

InChI=1/C23H21N3O3/c1-2-3-15-28-19-12-8-16(9-13-19)22(27)25-18-10-6-17(7-11-18)23-26-21-20(29-23)5-4-14-24-21/h4-14H,2-3,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.501 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -8.2166	SlogP: 5.321	Reactive groups: 0

Topological Properties
Globularity: 0.00798726	Sterimol/B1: 2.46146	Sterimol/B2: 2.87818	Sterimol/B3: 3.19501
Sterimol/B4: 5.52728	Sterimol/L: 25.1942

Surface and Volume Properties
Accessible surface: 706.253	Positive charged surface: 447.851	Negative charged surface: 258.402	Volume: 373.25
Hydrophobic surface: 576.923	Hydrophilic surface: 129.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.