MMsINC Database Search


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MMsINC code: MMs03291126

Type: Ionized
Formula: C₂₁H₂₄N₃+

SMILES:

[NH+](CCNc1c2CCc3c(-c2nc2c1cccc2)cccc3)(C)C

InChI:

InChI=1/C21H23N3/c1-24(2)14-13-22-20-17-9-5-6-10-19(17)23-21-16-8-4-3-7-15(16)11-12-18(20)21/h3-10H,11-14H2,1-2H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.75 kcal/mol

Physical Properties
Molecular Weight: 318.444 g/mol	logS: -4.57091	SlogP: 2.55674	Reactive groups: 0

Topological Properties
Globularity: 0.042238	Sterimol/B1: 2.20072	Sterimol/B2: 2.76117	Sterimol/B3: 4.51313
Sterimol/B4: 9.40002	Sterimol/L: 16.7163

Surface and Volume Properties
Accessible surface: 602.078	Positive charged surface: 431.69	Negative charged surface: 160.35	Volume: 338.25
Hydrophobic surface: 507.28	Hydrophilic surface: 94.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03291125
PUBCHEM-ZINC05509030