MMsINC Database Search


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MMsINC code: MMs00291376

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(Nc1ccncc1)C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C16H20N2O/c19-15(18-14-1-3-17-4-2-14)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2,(H,17,18,19)/t11-,12+,13-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3243 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.7267	SlogP: 3.2365	Reactive groups: 0

Topological Properties
Globularity: 0.12086	Sterimol/B1: 2.5072	Sterimol/B2: 3.80581	Sterimol/B3: 4.09694
Sterimol/B4: 5.04473	Sterimol/L: 13.5072

Surface and Volume Properties
Accessible surface: 468.332	Positive charged surface: 365.712	Negative charged surface: 102.62	Volume: 255.375
Hydrophobic surface: 427.738	Hydrophilic surface: 40.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.