MMsINC Database Search


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MMsINC code: MMs00881933

Type: Neutral
Formula: C₁₂H₂₀N₂O₂

SMILES:

o1nc(cc1CC(C)C)C(=O)NC(CC)C

InChI:

InChI=1/C12H20N2O2/c1-5-9(4)13-12(15)11-7-10(16-14-11)6-8(2)3/h7-9H,5-6H2,1-4H3,(H,13,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0627 kcal/mol

Physical Properties
Molecular Weight: 224.304 g/mol	logS: -2.73207	SlogP: 2.40137	Reactive groups: 0

Topological Properties
Globularity: 0.060902	Sterimol/B1: 2.19197	Sterimol/B2: 3.42616	Sterimol/B3: 3.46542
Sterimol/B4: 6.03034	Sterimol/L: 14.9735

Surface and Volume Properties
Accessible surface: 484.857	Positive charged surface: 322.989	Negative charged surface: 161.868	Volume: 237.5
Hydrophobic surface: 335.082	Hydrophilic surface: 149.775

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.