MMsINC Database Search


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MMsINC code: MMs02630402

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C1N(CCC1)C(=O)C(C)(C)C

InChI:

InChI=1/C20H24N2O2/c1-20(2,3)19(24)22-13-7-12-17(22)18(23)21-16-11-6-9-14-8-4-5-10-15(14)16/h4-6,8-11,17H,7,12-13H2,1-3H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.658 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.69648	SlogP: 3.8154	Reactive groups: 0

Topological Properties
Globularity: 0.101108	Sterimol/B1: 2.24838	Sterimol/B2: 2.53099	Sterimol/B3: 5.2784
Sterimol/B4: 7.01364	Sterimol/L: 16.3828

Surface and Volume Properties
Accessible surface: 579.546	Positive charged surface: 359.246	Negative charged surface: 209.235	Volume: 328.25
Hydrophobic surface: 494.947	Hydrophilic surface: 84.599

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.