MMsINC Database Search


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MMsINC code: MMs02215502

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(Nc1ccc(cc1C)C)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2996 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.717	SlogP: 2.83334	Reactive groups: 0

Topological Properties
Globularity: 0.0379136	Sterimol/B1: 2.61708	Sterimol/B2: 2.98437	Sterimol/B3: 3.34044
Sterimol/B4: 5.75957	Sterimol/L: 14.4002

Surface and Volume Properties
Accessible surface: 456.776	Positive charged surface: 305.734	Negative charged surface: 151.042	Volume: 222.625
Hydrophobic surface: 365.378	Hydrophilic surface: 91.398

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.