MMsINC Database Search


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MMsINC code: MMs03879067

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

o1c2c(cc(cc2)C)c(C)c1C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C23H25NO2/c1-16-8-9-21-20(14-16)17(2)22(26-21)23(25)24-12-10-19(11-13-24)15-18-6-4-3-5-7-18/h3-9,14,19H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1767 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -6.42919	SlogP: 5.14451	Reactive groups: 0

Topological Properties
Globularity: 0.0293122	Sterimol/B1: 3.11681	Sterimol/B2: 3.64058	Sterimol/B3: 3.92396
Sterimol/B4: 5.66273	Sterimol/L: 19.9486

Surface and Volume Properties
Accessible surface: 631.274	Positive charged surface: 413.142	Negative charged surface: 212.705	Volume: 357
Hydrophobic surface: 604.944	Hydrophilic surface: 26.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.