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CHEMBRIDGE-ZINC05020953

MMsINC code: MMs00827970

Type: Ionized
Formula: C₂₈H₂₈N₃O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C28H27N3O/c1-21-8-7-11-23(18-21)27-19-25(24-12-5-6-13-26(24)29-27)28(32)31-16-14-30(15-17-31)20-22-9-3-2-4-10-22/h2-13,18-19H,14-17,20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.421 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.552 g/mol	logS: -6.6729	SlogP: 4.01752	Reactive groups: 0

Topological Properties
Globularity: 0.13358	Sterimol/B1: 3.93457	Sterimol/B2: 4.71178	Sterimol/B3: 5.54642
Sterimol/B4: 8.87691	Sterimol/L: 18.0625

Surface and Volume Properties
Accessible surface: 744.246	Positive charged surface: 463.782	Negative charged surface: 271.803	Volume: 437
Hydrophobic surface: 682.656	Hydrophilic surface: 61.59

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00827969
CHEMBRIDGE-ZINC05020953