MMsINC Database Search


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MMsINC code: MMs02919444

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(NCc1cccnc1)c1cc(nc2c1cccc2)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C25H23N3O/c1-17(2)19-9-11-20(12-10-19)24-14-22(21-7-3-4-8-23(21)28-24)25(29)27-16-18-6-5-13-26-15-18/h3-15,17H,16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.652 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.52885	SlogP: 5.6166	Reactive groups: 0

Topological Properties
Globularity: 0.0501141	Sterimol/B1: 2.36598	Sterimol/B2: 4.95791	Sterimol/B3: 6.5526
Sterimol/B4: 9.82767	Sterimol/L: 14.7376

Surface and Volume Properties
Accessible surface: 691.571	Positive charged surface: 430.008	Negative charged surface: 250.492	Volume: 386.875
Hydrophobic surface: 575.894	Hydrophilic surface: 115.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.