MMsINC Database Search


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MMsINC code: MMs02685172

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

Oc1ccc(cc1)-c1nc2cc(ccc2n1Cc1ccc(O)cc1)C

InChI:

InChI=1/C21H18N2O2/c1-14-2-11-20-19(12-14)22-21(16-5-9-18(25)10-6-16)23(20)13-15-3-7-17(24)8-4-15/h2-12,24-25H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9557 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.90217	SlogP: 4.73762	Reactive groups: 0

Topological Properties
Globularity: 0.116479	Sterimol/B1: 2.89865	Sterimol/B2: 4.03524	Sterimol/B3: 4.44473
Sterimol/B4: 7.23039	Sterimol/L: 15.3055

Surface and Volume Properties
Accessible surface: 574.907	Positive charged surface: 336.361	Negative charged surface: 238.545	Volume: 322.375
Hydrophobic surface: 440.894	Hydrophilic surface: 134.013

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