MMsINC Database Search


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MMsINC code: MMs00629593

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

o1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)NC1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5107 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.86671	SlogP: 4.86572	Reactive groups: 0

Topological Properties
Globularity: 0.037697	Sterimol/B1: 1.969	Sterimol/B2: 3.29637	Sterimol/B3: 3.39324
Sterimol/B4: 12.0065	Sterimol/L: 15.8469

Surface and Volume Properties
Accessible surface: 619.911	Positive charged surface: 395.087	Negative charged surface: 219.289	Volume: 334.625
Hydrophobic surface: 566.281	Hydrophilic surface: 53.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.