MMsINC Database Search


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MMsINC code: MMs01120861

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(N1CCc2c(cccc2)C1C)CNC

InChI:

InChI=1/C13H18N2O/c1-10-12-6-4-3-5-11(12)7-8-15(10)13(16)9-14-2/h3-6,10,14H,7-9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6688 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -1.70304	SlogP: 1.44717	Reactive groups: 0

Topological Properties
Globularity: 0.0943877	Sterimol/B1: 2.1341	Sterimol/B2: 2.50073	Sterimol/B3: 4.15011
Sterimol/B4: 6.4881	Sterimol/L: 14.1072

Surface and Volume Properties
Accessible surface: 446.255	Positive charged surface: 319.424	Negative charged surface: 126.831	Volume: 227.875
Hydrophobic surface: 370.166	Hydrophilic surface: 76.089

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.