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MMsINC code: MMs00450732

Type: Ionized
Formula: C₂₄H₂₉N₄O+

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)CN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H28N4O/c29-24(18-27-14-12-26(13-15-27)16-19-6-2-1-3-7-19)28-11-10-23-21(17-28)20-8-4-5-9-22(20)25-23/h1-9,25H,10-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.476 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -3.73984	SlogP: 1.98607	Reactive groups: 0

Topological Properties
Globularity: 0.0373699	Sterimol/B1: 2.54155	Sterimol/B2: 3.44475	Sterimol/B3: 5.29374
Sterimol/B4: 6.002	Sterimol/L: 21.5671

Surface and Volume Properties
Accessible surface: 704.272	Positive charged surface: 501.074	Negative charged surface: 197.554	Volume: 402.5
Hydrophobic surface: 621.583	Hydrophilic surface: 82.689

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00450731
AURORAFEINCHEMIE-ZINC02119222