MMsINC Database Search


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MMsINC code: MMs02990469

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(c1ccc(N)cc1)c1cc2cc(Oc3ccc(N)cc3)cnc2cc1

InChI:

InChI=1/C21H17N3O2/c22-15-1-5-17(6-2-15)25-19-9-10-21-14(11-19)12-20(13-24-21)26-18-7-3-16(23)4-8-18/h1-13H,22-23H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.215 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -4.9806	SlogP: 4.9838	Reactive groups: 0

Topological Properties
Globularity: 0.0759085	Sterimol/B1: 2.53098	Sterimol/B2: 4.97735	Sterimol/B3: 5.22075
Sterimol/B4: 6.32099	Sterimol/L: 16.1573

Surface and Volume Properties
Accessible surface: 605.746	Positive charged surface: 385.771	Negative charged surface: 215.121	Volume: 327.625
Hydrophobic surface: 462.145	Hydrophilic surface: 143.601

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.