MMsINC Database Search


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MMsINC code: MMs03042824

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

OC(=O)c1c2c([nH]c(-c3c(cc(cc3C)C)C)c2CCCCN)c(cc1)C

InChI:

InChI=1/C23H28N2O2/c1-13-11-15(3)19(16(4)12-13)22-17(7-5-6-10-24)20-18(23(26)27)9-8-14(2)21(20)25-22/h8-9,11-12,25H,5-7,10,24H2,1-4H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7775 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -5.75152	SlogP: 5.04815	Reactive groups: 0

Topological Properties
Globularity: 0.204229	Sterimol/B1: 2.17027	Sterimol/B2: 3.28123	Sterimol/B3: 5.7052
Sterimol/B4: 10.1256	Sterimol/L: 14.6714

Surface and Volume Properties
Accessible surface: 644.459	Positive charged surface: 437.678	Negative charged surface: 202.674	Volume: 375.125
Hydrophobic surface: 496.748	Hydrophilic surface: 147.711

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.