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COMGENEX-ZINC06689798

MMsINC code: MMs01184971

Type: Ionized
Formula: C₂₃H₃₃N₄O₃+

SMILES:

O1CC[NH+](CC1)CCN(C(=O)C1CCC1)Cc1nccn1Cc1cc(OC)ccc1

InChI:

InChI=1/C23H32N4O3/c1-29-21-7-2-4-19(16-21)17-26-9-8-24-22(26)18-27(23(28)20-5-3-6-20)11-10-25-12-14-30-15-13-25/h2,4,7-9,16,20H,3,5-6,10-15,17-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2704 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.542 g/mol	logS: -2.56241	SlogP: 1.5166	Reactive groups: 0

Topological Properties
Globularity: 0.123984	Sterimol/B1: 2.94735	Sterimol/B2: 3.15057	Sterimol/B3: 5.13855
Sterimol/B4: 8.79188	Sterimol/L: 16.4934

Surface and Volume Properties
Accessible surface: 671.316	Positive charged surface: 471.27	Negative charged surface: 85.3713	Volume: 425.5
Hydrophobic surface: 601.623	Hydrophilic surface: 69.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01184969
COMGENEX-ZINC06689798