MMsINC Database Search


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MMsINC code: MMs01334083

Type: Neutral
Formula: C₂₃H₃₀N₂O

SMILES:

O=C(NC(C)(C)c1cc(ccc1)C(C)=C)NC(CCc1ccccc1)C

InChI:

InChI=1/C23H30N2O/c1-17(2)20-12-9-13-21(16-20)23(4,5)25-22(26)24-18(3)14-15-19-10-7-6-8-11-19/h6-13,16,18H,1,14-15H2,2-5H3,(H2,24,25,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2081 kcal/mol

Physical Properties
Molecular Weight: 350.506 g/mol	logS: -5.81209	SlogP: 5.58677	Reactive groups: 1

Topological Properties
Globularity: 0.0728055	Sterimol/B1: 2.21283	Sterimol/B2: 2.41722	Sterimol/B3: 5.7351
Sterimol/B4: 9.15879	Sterimol/L: 17.8268

Surface and Volume Properties
Accessible surface: 697.378	Positive charged surface: 430.623	Negative charged surface: 266.755	Volume: 384.5
Hydrophobic surface: 579.843	Hydrophilic surface: 117.535

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

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Ions/Tautomers related molecules: no related molecules available.