MMsINC Database Search


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MMsINC code: MMs02139184

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

OC(=O)c1cc(N)ccc1N1CC(CC(C1)C)C

InChI:

InChI=1/C14H20N2O2/c1-9-5-10(2)8-16(7-9)13-4-3-11(15)6-12(13)14(17)18/h3-4,6,9-10H,5,7-8,15H2,1-2H3,(H,17,18)/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.363 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -2.16026	SlogP: 2.4493	Reactive groups: 0

Topological Properties
Globularity: 0.245998	Sterimol/B1: 2.26354	Sterimol/B2: 2.6571	Sterimol/B3: 5.8555
Sterimol/B4: 6.1563	Sterimol/L: 12.7347

Surface and Volume Properties
Accessible surface: 473.027	Positive charged surface: 343.598	Negative charged surface: 129.429	Volume: 250.125
Hydrophobic surface: 286.392	Hydrophilic surface: 186.635

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

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.