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IBS-ZINC06665006

MMsINC code: MMs01964038

Type: Ionized
Formula: C₂₄H₃₀N₃O₃+

SMILES:

O1C(C[NH+](CC1C)CCOc1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1)C

InChI:

InChI=1/C24H29N3O3/c1-16-14-27(15-17(2)30-16)11-12-29-20-9-10-21(22(28)13-20)24-23(18(3)25-26-24)19-7-5-4-6-8-19/h4-10,13,16-17,28H,11-12,14-15H2,1-3H3,(H,25,26)/p+1/t16-,17+

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0839 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.4637	SlogP: 2.82862	Reactive groups: 0

Topological Properties
Globularity: 0.0570958	Sterimol/B1: 3.55828	Sterimol/B2: 4.03565	Sterimol/B3: 4.73389
Sterimol/B4: 7.28859	Sterimol/L: 19.4837

Surface and Volume Properties
Accessible surface: 731.48	Positive charged surface: 517.268	Negative charged surface: 214.212	Volume: 412.875
Hydrophobic surface: 579.944	Hydrophilic surface: 151.536

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01964037
IBS-ZINC06665006