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COMGENEX-ZINC06690352

MMsINC code: MMs01185684

Type: Ionized
Formula: C₂₄H₃₅N₄O₂+

SMILES:

O1CC[NH+](CC1)CCN(C(=O)C1CCC1)Cc1nccn1Cc1cc(ccc1C)C

InChI:

InChI=1/C24H34N4O2/c1-19-6-7-20(2)22(16-19)17-27-9-8-25-23(27)18-28(24(29)21-4-3-5-21)11-10-26-12-14-30-15-13-26/h6-9,16,21H,3-5,10-15,17-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0565 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.57 g/mol	logS: -3.45987	SlogP: 2.12484	Reactive groups: 0

Topological Properties
Globularity: 0.174173	Sterimol/B1: 2.45822	Sterimol/B2: 3.63493	Sterimol/B3: 6.73673
Sterimol/B4: 8.21756	Sterimol/L: 15.5407

Surface and Volume Properties
Accessible surface: 671.62	Positive charged surface: 448.317	Negative charged surface: 106.061	Volume: 430
Hydrophobic surface: 613.046	Hydrophilic surface: 58.574

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01185683
COMGENEX-ZINC06690352