MMsINC Database Search


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MMsINC code: MMs01743442

Type: Neutral
Formula: C₁₆H₂₃N₃O

SMILES:

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

InChI:

InChI=1/C16H23N3O/c1-11(2)16-17-10-14(19(16)5)15(20)12-6-8-13(9-7-12)18(3)4/h6-11,15,20H,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0332 kcal/mol

Physical Properties
Molecular Weight: 273.38 g/mol	logS: -1.89819	SlogP: 3.1459	Reactive groups: 0

Topological Properties
Globularity: 0.135475	Sterimol/B1: 2.22445	Sterimol/B2: 2.44368	Sterimol/B3: 5.59753
Sterimol/B4: 7.04873	Sterimol/L: 15.6412

Surface and Volume Properties
Accessible surface: 540.926	Positive charged surface: 412.076	Negative charged surface: 128.85	Volume: 288.625
Hydrophobic surface: 445.725	Hydrophilic surface: 95.201

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.