MMsINC Database Search


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MMsINC code: MMs02075435

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)CCc4ccccc4)cc(c23)C1C

InChI:

InChI=1/C21H22N2O2/c1-14-18-13-17(12-16-8-5-11-23(20(16)18)21(14)25)22-19(24)10-9-15-6-3-2-4-7-15/h2-4,6-7,12-14H,5,8-11H2,1H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9481 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.16564	SlogP: 3.65414	Reactive groups: 0

Topological Properties
Globularity: 0.0349796	Sterimol/B1: 2.32397	Sterimol/B2: 2.65267	Sterimol/B3: 3.86946
Sterimol/B4: 7.91813	Sterimol/L: 18.724

Surface and Volume Properties
Accessible surface: 605.4	Positive charged surface: 402.381	Negative charged surface: 203.019	Volume: 332.125
Hydrophobic surface: 502.392	Hydrophilic surface: 103.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.