MMsINC Database Search


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MMsINC code: MMs01120865

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(NC1C2CC(C1)CC2)Nc1ccccc1

InChI:

InChI=1/C14H18N2O/c17-14(15-12-4-2-1-3-5-12)16-13-9-10-6-7-11(13)8-10/h1-5,10-11,13H,6-9H2,(H2,15,16,17)/t10-,11+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3577 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.99906	SlogP: 2.9967	Reactive groups: 0

Topological Properties
Globularity: 0.0566373	Sterimol/B1: 3.38259	Sterimol/B2: 3.49455	Sterimol/B3: 3.60323
Sterimol/B4: 4.47401	Sterimol/L: 15.0671

Surface and Volume Properties
Accessible surface: 464.623	Positive charged surface: 316.737	Negative charged surface: 147.887	Volume: 237.5
Hydrophobic surface: 407.521	Hydrophilic surface: 57.102

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.