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MMsINC code: MMs01000013

Type: Ionized
Formula: C₂₃H₂₅N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(CC)c1cc(ccc1C)C)CC

InChI:

InChI=1/C23H26N2O3/c1-5-24(20-13-15(3)11-12-16(20)4)21(26)14-18-17-9-7-8-10-19(17)25(6-2)22(18)23(27)28/h7-13H,5-6,14H2,1-4H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2867 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -5.16584	SlogP: 3.50351	Reactive groups: 0

Topological Properties
Globularity: 0.136856	Sterimol/B1: 3.42966	Sterimol/B2: 3.56276	Sterimol/B3: 5.55436
Sterimol/B4: 7.72395	Sterimol/L: 16.0956

Surface and Volume Properties
Accessible surface: 636.551	Positive charged surface: 387.251	Negative charged surface: 244.925	Volume: 382.75
Hydrophobic surface: 525.567	Hydrophilic surface: 110.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01000012
CHEMDIV-ZINC06720685