MMsINC Database Search


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MMsINC code: MMs00975516

Type: Neutral
Formula: C₂₅H₂₁N₃O

SMILES:

O(CC)c1cc2c3n(nc(c3cnc2cc1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H21N3O/c1-3-29-20-13-14-23-21(15-20)25-22(16-26-23)24(18-7-5-4-6-8-18)27-28(25)19-11-9-17(2)10-12-19/h4-16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.86 kcal/mol

Physical Properties
Molecular Weight: 379.463 g/mol	logS: -7.2207	SlogP: 5.94782	Reactive groups: 0

Topological Properties
Globularity: 0.0319733	Sterimol/B1: 2.82245	Sterimol/B2: 3.49655	Sterimol/B3: 4.56493
Sterimol/B4: 8.53381	Sterimol/L: 18.4462

Surface and Volume Properties
Accessible surface: 660.657	Positive charged surface: 402.113	Negative charged surface: 248.988	Volume: 377.125
Hydrophobic surface: 595.664	Hydrophilic surface: 64.993

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.