MMsINC Database Search


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MMsINC code: MMs02880242

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(Nc1cccc(C)c1C)NCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7661 kcal/mol

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

Topological Properties
Globularity: 0.0214216	Sterimol/B1: 2.56658	Sterimol/B2: 2.93572	Sterimol/B3: 4.05928
Sterimol/B4: 4.74364	Sterimol/L: 15.5958

Surface and Volume Properties
Accessible surface: 458.987	Positive charged surface: 316.348	Negative charged surface: 142.639	Volume: 222.5
Hydrophobic surface: 379.827	Hydrophilic surface: 79.16

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.