MMsINC Database Search


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MMsINC code: MMs03431532

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O(C)c1cc(N)cc2c1NC(CC2)C

InChI:

InChI=1/C11H16N2O/c1-7-3-4-8-5-9(12)6-10(14-2)11(8)13-7/h5-7,13H,3-4,12H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5769 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.66545	SlogP: 2.02397	Reactive groups: 0

Topological Properties
Globularity: 0.0458082	Sterimol/B1: 2.8216	Sterimol/B2: 3.05679	Sterimol/B3: 4.08939
Sterimol/B4: 5.73591	Sterimol/L: 11.6342

Surface and Volume Properties
Accessible surface: 407.267	Positive charged surface: 325.382	Negative charged surface: 81.885	Volume: 198.125
Hydrophobic surface: 302.574	Hydrophilic surface: 104.693

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