MMsINC Database Search


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MMsINC code: MMs01030448

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCC(C)c1ccccc1)CC

InChI:

InChI=1/C21H24N2O2/c1-3-23-19-12-8-7-11-17(19)18(20(23)21(24)25)14-22-13-15(2)16-9-5-4-6-10-16/h4-12,15,22H,3,13-14H2,1-2H3,(H,24,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1806 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.78996	SlogP: 4.7855	Reactive groups: 0

Topological Properties
Globularity: 0.050276	Sterimol/B1: 2.73855	Sterimol/B2: 3.8796	Sterimol/B3: 4.50051
Sterimol/B4: 7.77627	Sterimol/L: 17.58

Surface and Volume Properties
Accessible surface: 620.121	Positive charged surface: 393.35	Negative charged surface: 221.638	Volume: 346.5
Hydrophobic surface: 491.903	Hydrophilic surface: 128.218

Pharmacophoric Properties
Hydrogen bond donors: 3	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.