MMsINC Database Search


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MMsINC code: MMs02445229

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O\N=C/1\CCCC\C\1=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C15H20N2O/c1-17(2)14-9-7-12(8-10-14)11-13-5-3-4-6-15(13)16-18/h7-11,18H,3-6H2,1-2H3/b13-11-,16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.2 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.5775	SlogP: 3.5402	Reactive groups: 0

Topological Properties
Globularity: 0.0657992	Sterimol/B1: 3.28029	Sterimol/B2: 3.95881	Sterimol/B3: 4.07428
Sterimol/B4: 4.4852	Sterimol/L: 14.4432

Surface and Volume Properties
Accessible surface: 480.192	Positive charged surface: 368.974	Negative charged surface: 111.218	Volume: 257.625
Hydrophobic surface: 426.049	Hydrophilic surface: 54.143

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.