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CHEMDIV-ZINC05143268

MMsINC code: MMs00991702

Type: Ionized
Formula: C₂₇H₃₄N₃O₂+

SMILES:

O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCCC[NH+](Cc1ccccc1)C(C)C

InChI:

InChI=1/C27H33N3O2/c1-21(2)29(19-23-12-5-4-6-13-23)18-10-16-28-26(31)20-30-17-9-15-25(30)27(32)24-14-8-7-11-22(24)3/h4-9,11-15,17,21H,10,16,18-20H2,1-3H3,(H,28,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8589 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 432.588 g/mol	logS: -5.09192	SlogP: 3.56012	Reactive groups: 0

Topological Properties
Globularity: 0.0883406	Sterimol/B1: 2.82626	Sterimol/B2: 4.26776	Sterimol/B3: 6.34796
Sterimol/B4: 7.85387	Sterimol/L: 18.5694

Surface and Volume Properties
Accessible surface: 782.188	Positive charged surface: 493.397	Negative charged surface: 288.791	Volume: 459.875
Hydrophobic surface: 676.662	Hydrophilic surface: 105.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00991701
CHEMDIV-ZINC05143268