MMsINC Database Search


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MMsINC code: MMs01052624

Type: Ionized
Formula: C₂₃H₃₀N₃O+

SMILES:

O=C(NCc1ccccc1)N1CCC(CC1)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C23H29N3O/c27-23(24-16-19-6-2-1-3-7-19)26-14-10-20(11-15-26)17-25-13-12-21-8-4-5-9-22(21)18-25/h1-9,20H,10-18H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0838 kcal/mol

Physical Properties
Molecular Weight: 364.513 g/mol	logS: -3.72022	SlogP: 2.78217	Reactive groups: 0

Topological Properties
Globularity: 0.0501394	Sterimol/B1: 2.67372	Sterimol/B2: 3.35372	Sterimol/B3: 5.10336
Sterimol/B4: 5.37938	Sterimol/L: 21.1239

Surface and Volume Properties
Accessible surface: 682.637	Positive charged surface: 480.236	Negative charged surface: 202.401	Volume: 384.125
Hydrophobic surface: 624.288	Hydrophilic surface: 58.349

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

MMs01052623
CHEMDIV-ZINC06877333