MMsINC Database Search


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MMsINC code: MMs00888408

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2cc(ccc2)C)C1=O

InChI:

InChI=1/C21H22N2O3/c1-4-23(5-2)17-10-9-15-12-18(21(25)26-19(15)13-17)20(24)22-16-8-6-7-14(3)11-16/h6-13H,4-5H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.63 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.83277	SlogP: 3.78232	Reactive groups: 0

Topological Properties
Globularity: 0.0178325	Sterimol/B1: 2.38021	Sterimol/B2: 2.6723	Sterimol/B3: 3.38422
Sterimol/B4: 6.62592	Sterimol/L: 19.3777

Surface and Volume Properties
Accessible surface: 621.977	Positive charged surface: 384.694	Negative charged surface: 237.282	Volume: 343.125
Hydrophobic surface: 474.999	Hydrophilic surface: 146.978

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.