MMsINC Database Search


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MMsINC code: MMs03383850

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O(C(CNC(=N)Cc1cc(ccc1)C)C)c1cc(OC)ccc1

InChI:

InChI=1/C19H24N2O2/c1-14-6-4-7-16(10-14)11-19(20)21-13-15(2)23-18-9-5-8-17(12-18)22-3/h4-10,12,15H,11,13H2,1-3H3,(H2,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0044 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -4.48947	SlogP: 3.58046	Reactive groups: 1

Topological Properties
Globularity: 0.0808422	Sterimol/B1: 2.53287	Sterimol/B2: 4.07427	Sterimol/B3: 5.40474
Sterimol/B4: 5.86561	Sterimol/L: 18.6535

Surface and Volume Properties
Accessible surface: 627.967	Positive charged surface: 429.107	Negative charged surface: 198.86	Volume: 326.875
Hydrophobic surface: 543.861	Hydrophilic surface: 84.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.