MMsINC Database Search


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MMsINC code: MMs02869228

Type: Neutral
Formula: C₂₃H₃₀N₂O₂

SMILES:

O=C(Nc1ccc(cc1C)C)c1ccc(NC(=O)C(CCCC)CC)cc1

InChI:

InChI=1/C23H30N2O2/c1-5-7-8-18(6-2)22(26)24-20-12-10-19(11-13-20)23(27)25-21-14-9-16(3)15-17(21)4/h9-15,18H,5-8H2,1-4H3,(H,24,26)(H,25,27)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8637 kcal/mol

Physical Properties
Molecular Weight: 366.505 g/mol	logS: -6.66313	SlogP: 5.71064	Reactive groups: 0

Topological Properties
Globularity: 0.0177341	Sterimol/B1: 2.25821	Sterimol/B2: 3.00503	Sterimol/B3: 3.18068
Sterimol/B4: 9.14055	Sterimol/L: 20.0612

Surface and Volume Properties
Accessible surface: 702.612	Positive charged surface: 457.048	Negative charged surface: 245.565	Volume: 385.875
Hydrophobic surface: 599.795	Hydrophilic surface: 102.817

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