MMsINC Database Search


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MMsINC code: MMs00015922

Type: Neutral
Formula: C₂₄H₂₈N₃+

SMILES:

[N+](C)(C)=C1C=CC(C=C1)=C(c1ccc(N(C)C)cc1)c1ccc(NC)cc1

InChI:

InChI=1/C24H27N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17H,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.615 kcal/mol

Physical Properties
Molecular Weight: 358.509 g/mol	logS: -5.14488	SlogP: 4.25259	Reactive groups: 0

Topological Properties
Globularity: 0.0878086	Sterimol/B1: 2.52832	Sterimol/B2: 3.07615	Sterimol/B3: 4.37621
Sterimol/B4: 13.4767	Sterimol/L: 15.9499

Surface and Volume Properties
Accessible surface: 683.219	Positive charged surface: 536.571	Negative charged surface: 142.547	Volume: 388.5
Hydrophobic surface: 651.705	Hydrophilic surface: 31.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules: no related molecules available.