MMsINC Database Search


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MMsINC code: MMs02409973

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(N)CC1CCN(c2c1cccc2)C

InChI:

InChI=1/C12H16N2O/c1-14-7-6-9(8-12(13)15)10-4-2-3-5-11(10)14/h2-5,9H,6-8H2,1H3,(H2,13,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3597 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.73297	SlogP: 1.4855	Reactive groups: 0

Topological Properties
Globularity: 0.0646733	Sterimol/B1: 2.71216	Sterimol/B2: 2.89601	Sterimol/B3: 3.0602
Sterimol/B4: 7.09397	Sterimol/L: 11.9232

Surface and Volume Properties
Accessible surface: 406.005	Positive charged surface: 296.586	Negative charged surface: 109.419	Volume: 207.875
Hydrophobic surface: 294.696	Hydrophilic surface: 111.309

Pharmacophoric Properties
Hydrogen bond donors: 1	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.