MMsINC Database Search


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MMsINC code: MMs00907431

Type: Ionized
Formula: C₂₄H₃₀N₃O₂+

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C24H29N3O2/c1-4-27(5-2)16-15-25-24(28)21-17-23(26-22-10-8-7-9-20(21)22)18-11-13-19(14-12-18)29-6-3/h7-14,17H,4-6,15-16H2,1-3H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8351 kcal/mol

Physical Properties
Molecular Weight: 392.523 g/mol	logS: -5.42024	SlogP: 2.955	Reactive groups: 0

Topological Properties
Globularity: 0.0284942	Sterimol/B1: 2.24217	Sterimol/B2: 2.55291	Sterimol/B3: 4.95456
Sterimol/B4: 11.5596	Sterimol/L: 20.7679

Surface and Volume Properties
Accessible surface: 742.508	Positive charged surface: 501.774	Negative charged surface: 232.539	Volume: 415.125
Hydrophobic surface: 600.082	Hydrophilic surface: 142.426

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00907430
CHEMDIV-ZINC03044924