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NCID-ZINC03918220

MMsINC code: MMs02381895

Type: Ionized
Formula: C₂₄H₃₀N₃O₄+

SMILES:

O1CC1CNc1c2c(C(=O)c3c(cccc3)C2=O)c(NCC(O)C[NH+](CC)CC)cc1

InChI:

InChI=1/C24H29N3O4/c1-3-27(4-2)13-15(28)11-25-19-9-10-20(26-12-16-14-31-16)22-21(19)23(29)17-7-5-6-8-18(17)24(22)30/h5-10,15-16,25-26,28H,3-4,11-14H2,1-2H3/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.289 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -4.09478	SlogP: 0.9702	Reactive groups: 1

Topological Properties
Globularity: 0.0366179	Sterimol/B1: 2.42313	Sterimol/B2: 5.44663	Sterimol/B3: 5.80453
Sterimol/B4: 8.48957	Sterimol/L: 20.2173

Surface and Volume Properties
Accessible surface: 729.62	Positive charged surface: 494.501	Negative charged surface: 235.119	Volume: 420
Hydrophobic surface: 555.435	Hydrophilic surface: 174.185

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs02381894
NCID-ZINC03918220