MMsINC Database Search


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MMsINC code: MMs00127444

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(NCC1(CCCC1)c1ccccc1)CC#N

InChI:

InChI=1/C15H18N2O/c16-11-8-14(18)17-12-15(9-4-5-10-15)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-10,12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5879 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -3.18371	SlogP: 2.52828	Reactive groups: 0

Topological Properties
Globularity: 0.159495	Sterimol/B1: 2.53629	Sterimol/B2: 3.15075	Sterimol/B3: 3.61997
Sterimol/B4: 8.40496	Sterimol/L: 13.2451

Surface and Volume Properties
Accessible surface: 473.392	Positive charged surface: 298.136	Negative charged surface: 175.256	Volume: 251.875
Hydrophobic surface: 358.759	Hydrophilic surface: 114.633

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.