MMsINC Database Search


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MMsINC code: MMs00596310

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(C)C

InChI:

InChI=1/C21H22N2O2/c1-4-25-16-11-9-15(10-12-16)20-13-18(21(24)22-14(2)3)17-7-5-6-8-19(17)23-20/h5-14H,4H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6132 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.54674	SlogP: 4.4387	Reactive groups: 0

Topological Properties
Globularity: 0.0215664	Sterimol/B1: 3.25831	Sterimol/B2: 3.28741	Sterimol/B3: 5.44712
Sterimol/B4: 8.17486	Sterimol/L: 16.3767

Surface and Volume Properties
Accessible surface: 629.607	Positive charged surface: 385.116	Negative charged surface: 233.42	Volume: 336.125
Hydrophobic surface: 510.605	Hydrophilic surface: 119.002

Pharmacophoric Properties
Hydrogen bond donors: 1	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.