MMsINC Database Search


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MMsINC code: MMs00538855

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

O1C2N(c3c(cccc3)C1(CC)CC)COc1c2cc2c(c1)cccc2

InChI:

InChI=1/C23H23NO2/c1-3-23(4-2)19-11-7-8-12-20(19)24-15-25-21-14-17-10-6-5-9-16(17)13-18(21)22(24)26-23/h5-14,22H,3-4,15H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.286 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -6.06652	SlogP: 6.1474	Reactive groups: 0

Topological Properties
Globularity: 0.0951364	Sterimol/B1: 2.20383	Sterimol/B2: 3.75031	Sterimol/B3: 6.24322
Sterimol/B4: 6.51737	Sterimol/L: 16.3521

Surface and Volume Properties
Accessible surface: 569.175	Positive charged surface: 335.836	Negative charged surface: 221.95	Volume: 344.875
Hydrophobic surface: 501.734	Hydrophilic surface: 67.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.