MMsINC Database Search


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MMsINC code: MMs02282284

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(Nc1ccc(cc1C)C)NCCC

InChI:

InChI=1/C12H18N2O/c1-4-7-13-12(15)14-11-6-5-9(2)8-10(11)3/h5-6,8H,4,7H2,1-3H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7553 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.59156	SlogP: 2.83494	Reactive groups: 0

Topological Properties
Globularity: 0.0204219	Sterimol/B1: 2.54628	Sterimol/B2: 2.89436	Sterimol/B3: 3.55773
Sterimol/B4: 5.16561	Sterimol/L: 15.8238

Surface and Volume Properties
Accessible surface: 465.83	Positive charged surface: 323.684	Negative charged surface: 142.146	Volume: 223.25
Hydrophobic surface: 386.378	Hydrophilic surface: 79.452

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.