MMsINC Database Search


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MMsINC code: MMs03791783

Type: Ionized
Formula: C₂₃H₂₆N₃+

SMILES:

[NH+]1(CCNCC1)C(Cc1ncccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H25N3/c1-2-6-19(7-3-1)20-9-11-21(12-10-20)23(26-16-14-24-15-17-26)18-22-8-4-5-13-25-22/h1-13,23-24H,14-18H2/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.492 kcal/mol

Physical Properties
Molecular Weight: 344.482 g/mol	logS: -4.29825	SlogP: 2.61597	Reactive groups: 0

Topological Properties
Globularity: 0.0977057	Sterimol/B1: 3.70576	Sterimol/B2: 3.78309	Sterimol/B3: 4.01932
Sterimol/B4: 8.99331	Sterimol/L: 16.7509

Surface and Volume Properties
Accessible surface: 635.838	Positive charged surface: 451.762	Negative charged surface: 179.614	Volume: 369.75
Hydrophobic surface: 585.774	Hydrophilic surface: 50.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03791782
PUBCHEM-ZINC06548697