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CHEMDIV-ZINC03585458

MMsINC code: MMs00910990

Type: Ionized
Formula: C₂₇H₃₇N₄O+

SMILES:

O=C(NCCC[NH+](CCC)CCC)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C27H36N4O/c1-5-13-31(14-6-2)15-9-12-28-27(32)24-19-26(30-25-11-8-7-10-23(24)25)29-22-17-20(3)16-21(4)18-22/h7-8,10-11,16-19H,5-6,9,12-15H2,1-4H3,(H,28,32)(H,29,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3061 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 433.62 g/mol	logS: -6.1322	SlogP: 4.42004	Reactive groups: 0

Topological Properties
Globularity: 0.0390322	Sterimol/B1: 2.53088	Sterimol/B2: 5.94008	Sterimol/B3: 6.59836
Sterimol/B4: 7.85737	Sterimol/L: 21.4001

Surface and Volume Properties
Accessible surface: 837.404	Positive charged surface: 579.078	Negative charged surface: 255.095	Volume: 470.125
Hydrophobic surface: 707.602	Hydrophilic surface: 129.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00910989
CHEMDIV-ZINC03585458