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MMsINC code: MMs01183947

Type: Ionized
Formula: C₂₃H₃₃N₄O₂+

SMILES:

O1CC[NH+](CC1)CCN(C(=O)C1CCC1)Cc1nccn1Cc1ccc(cc1)C

InChI:

InChI=1/C23H32N4O2/c1-19-5-7-20(8-6-19)17-26-10-9-24-22(26)18-27(23(28)21-3-2-4-21)12-11-25-13-15-29-16-14-25/h5-10,21H,2-4,11-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2906 kcal/mol

Physical Properties
Molecular Weight: 397.543 g/mol	logS: -2.98595	SlogP: 1.81642	Reactive groups: 0

Topological Properties
Globularity: 0.12578	Sterimol/B1: 3.57765	Sterimol/B2: 3.67035	Sterimol/B3: 4.36261
Sterimol/B4: 8.0859	Sterimol/L: 16.2456

Surface and Volume Properties
Accessible surface: 664.08	Positive charged surface: 450.152	Negative charged surface: 98.8708	Volume: 416.125
Hydrophobic surface: 600.905	Hydrophilic surface: 63.175

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:

MMs01183946
COMGENEX-ZINC06688894