MMsINC Database Search


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MMsINC code: MMs03139299

Type: Neutral
Formula: C₂₄H₂₁NO₂

SMILES:

O=C1N(C(=O)C2C1CC(CC2)c1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H21NO2/c26-23-20-14-13-18(16-7-2-1-3-8-16)15-21(20)24(27)25(23)22-12-6-10-17-9-4-5-11-19(17)22/h1-12,18,20-21H,13-15H2/t18-,20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.535 kcal/mol

Physical Properties
Molecular Weight: 355.437 g/mol	logS: -6.49295	SlogP: 4.9131	Reactive groups: 0

Topological Properties
Globularity: 0.0700157	Sterimol/B1: 2.69104	Sterimol/B2: 4.72168	Sterimol/B3: 5.31482
Sterimol/B4: 5.69404	Sterimol/L: 18.0778

Surface and Volume Properties
Accessible surface: 607.444	Positive charged surface: 332.787	Negative charged surface: 265.667	Volume: 350.875
Hydrophobic surface: 543.326	Hydrophilic surface: 64.118

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.