MMsINC Database Search


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MMsINC code: MMs02664779

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)-c1c2c(ncc1)c(OC)ccc2N

InChI:

InChI=1/C18H18N2O3/c1-21-14-6-4-11(10-16(14)23-3)12-8-9-20-18-15(22-2)7-5-13(19)17(12)18/h4-10H,19H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.874 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.27182	SlogP: 3.5098	Reactive groups: 0

Topological Properties
Globularity: 0.0854277	Sterimol/B1: 2.24212	Sterimol/B2: 3.20768	Sterimol/B3: 4.21972
Sterimol/B4: 7.14626	Sterimol/L: 16.3841

Surface and Volume Properties
Accessible surface: 546.064	Positive charged surface: 436.052	Negative charged surface: 103.105	Volume: 297.125
Hydrophobic surface: 472.048	Hydrophilic surface: 74.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.