MMsINC Database Search


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MMsINC code: MMs00198104

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1[nH]c2c(cc(OCc3ccccc3)cc2)c1C

InChI:

InChI=1/C21H22N2O3/c1-15-18-13-17(26-14-16-5-3-2-4-6-16)7-8-19(18)22-20(15)21(24)23-9-11-25-12-10-23/h2-8,13,22H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6688 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.13807	SlogP: 3.79412	Reactive groups: 0

Topological Properties
Globularity: 0.06505	Sterimol/B1: 2.12945	Sterimol/B2: 2.56701	Sterimol/B3: 5.94786
Sterimol/B4: 6.69385	Sterimol/L: 19.9417

Surface and Volume Properties
Accessible surface: 628.518	Positive charged surface: 408.297	Negative charged surface: 215.671	Volume: 343
Hydrophobic surface: 549.538	Hydrophilic surface: 78.98

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.