MMsINC Database Search


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MMsINC code: MMs01033178

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2ccccc2OCC)-c2cc(ccc12)C

InChI:

InChI=1/C21H21N3O3/c1-3-26-19-7-5-4-6-17(19)23-20(25)12-24-21-15(11-22-24)13-27-18-9-8-14(2)10-16(18)21/h4-11H,3,12-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.382 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -5.13083	SlogP: 4.32112	Reactive groups: 0

Topological Properties
Globularity: 0.132867	Sterimol/B1: 2.35677	Sterimol/B2: 4.75599	Sterimol/B3: 6.67213
Sterimol/B4: 6.97432	Sterimol/L: 16.2276

Surface and Volume Properties
Accessible surface: 622.121	Positive charged surface: 430.039	Negative charged surface: 192.082	Volume: 349.125
Hydrophobic surface: 519.236	Hydrophilic surface: 102.885

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.