MMsINC Database Search


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MMsINC code: MMs03240719

Type: Neutral
Formula: C₂₅H₂₃NO

SMILES:

Oc1c2c(ccc1C(c1ccc(N(C)C)cc1)c1ccccc1)cccc2

InChI:

InChI=1/C25H23NO/c1-26(2)21-15-12-20(13-16-21)24(19-9-4-3-5-10-19)23-17-14-18-8-6-7-11-22(18)25(23)27/h3-17,24,27H,1-2H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.373 kcal/mol

Physical Properties
Molecular Weight: 353.465 g/mol	logS: -6.27361	SlogP: 5.7916	Reactive groups: 0

Topological Properties
Globularity: 0.160327	Sterimol/B1: 2.71654	Sterimol/B2: 3.4109	Sterimol/B3: 5.74377
Sterimol/B4: 8.71526	Sterimol/L: 15.6269

Surface and Volume Properties
Accessible surface: 619.7	Positive charged surface: 403.648	Negative charged surface: 207.829	Volume: 368.625
Hydrophobic surface: 587.228	Hydrophilic surface: 32.472

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

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.