MMsINC Database Search


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MMsINC code: MMs00093667

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(CC)C

InChI:

InChI=1/C21H22N2O2/c1-4-14(2)22-21(24)18-13-20(15-9-11-16(25-3)12-10-15)23-19-8-6-5-7-17(18)19/h5-14H,4H2,1-3H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8392 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.4213	SlogP: 4.4387	Reactive groups: 0

Topological Properties
Globularity: 0.0625183	Sterimol/B1: 1.969	Sterimol/B2: 2.4515	Sterimol/B3: 5.61898
Sterimol/B4: 10.9843	Sterimol/L: 15.1467

Surface and Volume Properties
Accessible surface: 625.395	Positive charged surface: 393.794	Negative charged surface: 219.81	Volume: 338.25
Hydrophobic surface: 531.163	Hydrophilic surface: 94.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.