MMsINC Database Search


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MMsINC code: MMs00598849

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H22N2O2/c1-14(24)22-21(16-8-11-17(12-9-16)23(2)3)20-18-7-5-4-6-15(18)10-13-19(20)25/h4-13,21,25H,1-3H3,(H,22,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.543 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.74961	SlogP: 3.9324	Reactive groups: 0

Topological Properties
Globularity: 0.203425	Sterimol/B1: 1.969	Sterimol/B2: 2.89341	Sterimol/B3: 6.29596
Sterimol/B4: 9.94698	Sterimol/L: 13.975

Surface and Volume Properties
Accessible surface: 580.731	Positive charged surface: 378.442	Negative charged surface: 196.251	Volume: 335.5
Hydrophobic surface: 520.938	Hydrophilic surface: 59.793

Pharmacophoric Properties
Hydrogen bond donors: 2	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.