MMsINC Database Search


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MMsINC code: MMs00852468

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCCn1c2c(cccc2)cc1)c1cc(ccc1)C

InChI:

InChI=1/C18H18N2O/c1-14-5-4-7-16(13-14)18(21)19-10-12-20-11-9-15-6-2-3-8-17(15)20/h2-9,11,13H,10,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6353 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.98318	SlogP: 3.64612	Reactive groups: 0

Topological Properties
Globularity: 0.0617646	Sterimol/B1: 2.55047	Sterimol/B2: 3.55361	Sterimol/B3: 5.1429
Sterimol/B4: 5.46787	Sterimol/L: 17.505

Surface and Volume Properties
Accessible surface: 553.735	Positive charged surface: 317.7	Negative charged surface: 230.576	Volume: 287.75
Hydrophobic surface: 494.4	Hydrophilic surface: 59.335

Pharmacophoric Properties
Hydrogen bond donors: 1	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.