MMsINC Database Search


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MMsINC code: MMs01844582

Type: Ionized
Formula: C₂₄H₃₀N₃O₂+

SMILES:

O(C)c1cc2c(n(Cc3ccccc3)c(C)c2C(=O)CN2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C24H29N3O2/c1-18-24(23(28)17-26-13-11-25(2)12-14-26)21-15-20(29-3)9-10-22(21)27(18)16-19-7-5-4-6-8-19/h4-10,15H,11-14,16-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.138 kcal/mol

Physical Properties
Molecular Weight: 392.523 g/mol	logS: -3.9256	SlogP: 2.28602	Reactive groups: 0

Topological Properties
Globularity: 0.0579355	Sterimol/B1: 3.21765	Sterimol/B2: 3.48222	Sterimol/B3: 4.23574
Sterimol/B4: 10.8581	Sterimol/L: 18.1139

Surface and Volume Properties
Accessible surface: 691.446	Positive charged surface: 512.911	Negative charged surface: 173.801	Volume: 408.75
Hydrophobic surface: 596.448	Hydrophilic surface: 94.998

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01844581
IBS-ZINC02365749