MMsINC Database Search


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MMsINC code: MMs03659508

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(Nc1nccc(c1)C)c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)CC

InChI:

InChI=1/C25H23N3O/c1-4-18-6-8-19(9-7-18)23-15-21(20-13-16(2)5-10-22(20)27-23)25(29)28-24-14-17(3)11-12-26-24/h5-15H,4H2,1-3H3,(H,26,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.765 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -7.32869	SlogP: 5.72831	Reactive groups: 0

Topological Properties
Globularity: 0.01376	Sterimol/B1: 2.0545	Sterimol/B2: 3.46354	Sterimol/B3: 4.84765
Sterimol/B4: 10.211	Sterimol/L: 17.7565

Surface and Volume Properties
Accessible surface: 713.681	Positive charged surface: 433.108	Negative charged surface: 267.598	Volume: 386.25
Hydrophobic surface: 620.822	Hydrophilic surface: 92.859

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.