MMsINC Database Search


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MMsINC code: MMs02891217

Type: Neutral
Formula: C₂₃H₂₈N₂O

SMILES:

O=C(N1CCN(CC1)c1cc(ccc1)C)C1(CCCC1)c1ccccc1

InChI:

InChI=1/C23H28N2O/c1-19-8-7-11-21(18-19)24-14-16-25(17-15-24)22(26)23(12-5-6-13-23)20-9-3-2-4-10-20/h2-4,7-11,18H,5-6,12-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.228 kcal/mol

Physical Properties
Molecular Weight: 348.49 g/mol	logS: -5.16294	SlogP: 4.15562	Reactive groups: 0

Topological Properties
Globularity: 0.150489	Sterimol/B1: 2.91166	Sterimol/B2: 4.20062	Sterimol/B3: 6.03887
Sterimol/B4: 6.45758	Sterimol/L: 14.9588

Surface and Volume Properties
Accessible surface: 600.392	Positive charged surface: 398.746	Negative charged surface: 201.645	Volume: 362.875
Hydrophobic surface: 569.769	Hydrophilic surface: 30.623

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.