MMsINC Database Search


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MMsINC code: MMs00197804

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

OC(c1ccc(cc1)C(C)C)c1n(C)c(nc1)CC

InChI:

InChI=1/C16H22N2O/c1-5-15-17-10-14(18(15)4)16(19)13-8-6-12(7-9-13)11(2)3/h6-11,16,19H,5H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5654 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -3.27337	SlogP: 3.64227	Reactive groups: 0

Topological Properties
Globularity: 0.115463	Sterimol/B1: 3.03563	Sterimol/B2: 3.12739	Sterimol/B3: 4.42722
Sterimol/B4: 5.43257	Sterimol/L: 15.9977

Surface and Volume Properties
Accessible surface: 513.515	Positive charged surface: 361.674	Negative charged surface: 151.841	Volume: 276.125
Hydrophobic surface: 393.537	Hydrophilic surface: 119.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.