MMsINC Database Search


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MMsINC code: MMs03132542

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

Oc1cc(N(CC)CC)ccc1\C=N\c1cc(cc(c1)C)C

InChI:

InChI=1/C19H24N2O/c1-5-21(6-2)18-8-7-16(19(22)12-18)13-20-17-10-14(3)9-15(4)11-17/h7-13,22H,5-6H2,1-4H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4232 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -4.47734	SlogP: 4.60584	Reactive groups: 0

Topological Properties
Globularity: 0.0588693	Sterimol/B1: 2.04418	Sterimol/B2: 3.57217	Sterimol/B3: 5.38343
Sterimol/B4: 5.76698	Sterimol/L: 16.4457

Surface and Volume Properties
Accessible surface: 592.297	Positive charged surface: 402.019	Negative charged surface: 190.278	Volume: 320.5
Hydrophobic surface: 485.32	Hydrophilic surface: 106.977

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.