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PUBCHEM-ZINC05689093

MMsINC code: MMs03349402

Type: Ionized
Formula: C₂₇H₃₂N₃O₂+

SMILES:

O(C)c1ccc(cc1)CN(N1c2c(cccc2)C(CC[NH+](C)C)(c2ccccc2)C1=O)C

InChI:

InChI=1/C27H31N3O2/c1-28(2)19-18-27(22-10-6-5-7-11-22)24-12-8-9-13-25(24)30(26(27)31)29(3)20-21-14-16-23(32-4)17-15-21/h5-17H,18-20H2,1-4H3/p+1/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.407 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 430.572 g/mol	logS: -4.84829	SlogP: 3.1759	Reactive groups: 0

Topological Properties
Globularity: 0.32063	Sterimol/B1: 4.68448	Sterimol/B2: 4.84484	Sterimol/B3: 6.03293
Sterimol/B4: 7.25534	Sterimol/L: 15.3507

Surface and Volume Properties
Accessible surface: 686.665	Positive charged surface: 519.117	Negative charged surface: 167.548	Volume: 451.5
Hydrophobic surface: 601.277	Hydrophilic surface: 85.388

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

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:

MMs03349401
PUBCHEM-ZINC05689093