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MMsINC code: MMs02453183

Type: Neutral
Formula: C₂₅H₂₅NO₂

SMILES:

O(C(=O)C)C1CC(N2CCc3c(C2)cccc3)Cc2c1c1c(cc2)cccc1

InChI:

InChI=1/C25H25NO2/c1-17(27)28-24-15-22(26-13-12-18-6-2-3-8-21(18)16-26)14-20-11-10-19-7-4-5-9-23(19)25(20)24/h2-11,22,24H,12-16H2,1H3/t22-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.168 kcal/mol

Physical Properties
Molecular Weight: 371.48 g/mol	logS: -5.88715	SlogP: 5.17894	Reactive groups: 0

Topological Properties
Globularity: 0.0272059	Sterimol/B1: 2.2279	Sterimol/B2: 2.28163	Sterimol/B3: 3.81078
Sterimol/B4: 9.55429	Sterimol/L: 18.4126

Surface and Volume Properties
Accessible surface: 622.113	Positive charged surface: 377.324	Negative charged surface: 235.276	Volume: 372.625
Hydrophobic surface: 585.941	Hydrophilic surface: 36.172

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

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Ions/Tautomers related molecules

MMs02453184
NCID-ZINC05340681