MMsINC Database Search


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MMsINC code: MMs03427319

Type: Neutral
Formula: C₂₃H₃₄N₂O

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(cc(c2)C)C)=C1N(CCC)CCC

InChI:

InChI=1/C23H34N2O/c1-7-10-25(11-8-2)22-21(20(9-3)18(6)24-23(22)26)15-19-13-16(4)12-17(5)14-19/h12-14H,7-11,15H2,1-6H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.683 kcal/mol

Physical Properties
Molecular Weight: 354.538 g/mol	logS: -5.33687	SlogP: 5.03581	Reactive groups: 0

Topological Properties
Globularity: 0.306783	Sterimol/B1: 2.29959	Sterimol/B2: 2.89343	Sterimol/B3: 6.39844
Sterimol/B4: 9.84965	Sterimol/L: 14.793

Surface and Volume Properties
Accessible surface: 623.279	Positive charged surface: 429.626	Negative charged surface: 193.654	Volume: 387.625
Hydrophobic surface: 507.339	Hydrophilic surface: 115.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.