MMsINC Database Search


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MMsINC code: MMs02299458

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)C1NN=C(C1(C)C)c1ccc(O)cc1O

InChI:

InChI=1/C18H20N2O3/c1-18(2)16(11-4-7-13(23-3)8-5-11)19-20-17(18)14-9-6-12(21)10-15(14)22/h4-10,16,19,21-22H,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.015 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.01053	SlogP: 3.2767	Reactive groups: 0

Topological Properties
Globularity: 0.13843	Sterimol/B1: 2.09161	Sterimol/B2: 3.54708	Sterimol/B3: 4.89496
Sterimol/B4: 6.73017	Sterimol/L: 16.247

Surface and Volume Properties
Accessible surface: 541.392	Positive charged surface: 367.571	Negative charged surface: 173.822	Volume: 302.25
Hydrophobic surface: 367.527	Hydrophilic surface: 173.865

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.