MMsINC Database Search


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MMsINC code: MMs00892550

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C)c1ccc(-n2c3c(nc2C)cc(cc3)C(=O)NCCCOCC)cc1

InChI:

InChI=1/C21H25N3O3/c1-4-27-13-5-12-22-21(25)16-6-11-20-19(14-16)23-15(2)24(20)17-7-9-18(26-3)10-8-17/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2079 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.38287	SlogP: 3.49892	Reactive groups: 0

Topological Properties
Globularity: 0.0196879	Sterimol/B1: 3.39133	Sterimol/B2: 3.5779	Sterimol/B3: 3.82699
Sterimol/B4: 7.98817	Sterimol/L: 21.2141

Surface and Volume Properties
Accessible surface: 701.135	Positive charged surface: 494.543	Negative charged surface: 206.592	Volume: 369.375
Hydrophobic surface: 590.493	Hydrophilic surface: 110.642

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.