MMsINC Database Search


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MMsINC code: MMs00845684

Type: Neutral
Formula: C₂₀H₃₀N₂O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(=O)CNC1=NCCC1)C(C)(C)C

InChI:

InChI=1/C20H30N2O2/c1-19(2,3)14-10-13(11-15(18(14)24)20(4,5)6)16(23)12-22-17-8-7-9-21-17/h10-11,24H,7-9,12H2,1-6H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.523 kcal/mol

Physical Properties
Molecular Weight: 330.472 g/mol	logS: -5.23997	SlogP: 3.9518	Reactive groups: 0

Topological Properties
Globularity: 0.0550011	Sterimol/B1: 2.12244	Sterimol/B2: 3.62579	Sterimol/B3: 3.64252
Sterimol/B4: 9.28229	Sterimol/L: 16.5934

Surface and Volume Properties
Accessible surface: 622.993	Positive charged surface: 445.941	Negative charged surface: 177.053	Volume: 350
Hydrophobic surface: 435.763	Hydrophilic surface: 187.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.