MMsINC Database Search


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MMsINC code: MMs00664774

Type: Neutral
Formula: C₂₅H₂₅NO

SMILES:

O=C(N1c2c(cc(cc2)C)C(CC1C)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H25NO/c1-18-13-14-24-23(15-18)22(21-11-7-4-8-12-21)16-19(2)26(24)25(27)17-20-9-5-3-6-10-20/h3-15,19,22H,16-17H2,1-2H3/t19-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.931 kcal/mol

Physical Properties
Molecular Weight: 355.481 g/mol	logS: -6.13958	SlogP: 5.49479	Reactive groups: 0

Topological Properties
Globularity: 0.126071	Sterimol/B1: 2.3872	Sterimol/B2: 4.09363	Sterimol/B3: 5.03615
Sterimol/B4: 8.3923	Sterimol/L: 17.4392

Surface and Volume Properties
Accessible surface: 632.198	Positive charged surface: 379.489	Negative charged surface: 252.709	Volume: 372
Hydrophobic surface: 597.713	Hydrophilic surface: 34.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.