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MMsINC code: MMs03614858

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

O=C1N(N=C(CC1)C(=O)N1CC[NH+](CC1)CCc1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C24H28N4O2/c1-19-6-5-9-21(18-19)28-23(29)11-10-22(25-28)24(30)27-16-14-26(15-17-27)13-12-20-7-3-2-4-8-20/h2-9,18H,10-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.519 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -4.32391	SlogP: 1.44759	Reactive groups: 0

Topological Properties
Globularity: 0.0625556	Sterimol/B1: 2.64203	Sterimol/B2: 2.89575	Sterimol/B3: 5.08208
Sterimol/B4: 7.6863	Sterimol/L: 21.4461

Surface and Volume Properties
Accessible surface: 728.256	Positive charged surface: 482.542	Negative charged surface: 245.714	Volume: 412.625
Hydrophobic surface: 633.761	Hydrophilic surface: 94.495

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:

MMs03614857
PUBCHEM-ZINC06207125