MMsINC Database Search


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MMsINC code: MMs01145435

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)=47.0601 kcal/mol

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

Topological Properties
Globularity: 0.0740802	Sterimol/B1: 3.40965	Sterimol/B2: 3.69324	Sterimol/B3: 3.73987
Sterimol/B4: 4.43714	Sterimol/L: 14.5924

Surface and Volume Properties
Accessible surface: 461.383	Positive charged surface: 313.686	Negative charged surface: 147.698	Volume: 236.375
Hydrophobic surface: 410.329	Hydrophilic surface: 51.054

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.