MMsINC Database Search


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MMsINC code: MMs02672271

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(N(C(C)C1CC1)Cc1ccccc1)N

InChI:

InChI=1/C13H18N2O/c1-10(12-7-8-12)15(13(14)16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H2,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9435 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -2.32815	SlogP: 2.6322	Reactive groups: 0

Topological Properties
Globularity: 0.213102	Sterimol/B1: 2.71252	Sterimol/B2: 4.14432	Sterimol/B3: 4.30043
Sterimol/B4: 4.70961	Sterimol/L: 11.3075

Surface and Volume Properties
Accessible surface: 429.074	Positive charged surface: 280.866	Negative charged surface: 148.208	Volume: 232.375
Hydrophobic surface: 299.955	Hydrophilic surface: 129.119

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