MMsINC Database Search


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MMsINC code: MMs00975734

Type: Neutral
Formula: C₂₅H₂₁N₃O

SMILES:

O(CC)c1ccc(cc1)-c1nn(c2c1cnc1c2cc(cc1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.867 kcal/mol

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

Topological Properties
Globularity: 0.0248455	Sterimol/B1: 3.123	Sterimol/B2: 3.2829	Sterimol/B3: 5.97468
Sterimol/B4: 6.26169	Sterimol/L: 18.8574

Surface and Volume Properties
Accessible surface: 653.924	Positive charged surface: 393.573	Negative charged surface: 250.789	Volume: 377.625
Hydrophobic surface: 585.831	Hydrophilic surface: 68.093

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.