MMsINC Database Search


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MMsINC code: MMs00706311

Type: Ionized
Formula: C₂₃H₃₀N₃O+

SMILES:

OC(CN1CC[NH+](CC1)CC(C)=C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C23H29N3O/c1-18(2)15-24-11-13-25(14-12-24)16-19(27)17-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-10,19,27H,1,11-17H2,2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6306 kcal/mol

Physical Properties
Molecular Weight: 364.513 g/mol	logS: -3.64634	SlogP: 2.1984	Reactive groups: 0

Topological Properties
Globularity: 0.0617389	Sterimol/B1: 3.52187	Sterimol/B2: 3.89393	Sterimol/B3: 4.51936
Sterimol/B4: 7.08534	Sterimol/L: 18.628

Surface and Volume Properties
Accessible surface: 667.394	Positive charged surface: 451.39	Negative charged surface: 206.218	Volume: 389.5
Hydrophobic surface: 588.409	Hydrophilic surface: 78.985

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

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:

MMs00706310
CHEMBRIDGE-ZINC02290921