MMsINC Database Search


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MMsINC code: MMs03643903

Type: Ionized
Formula: C₂₀H₂₂N₃+

SMILES:

[NH+]1(CCNCC1)C(c1c2c(ccc1)cccc2)c1ccncc1

InChI:

InChI=1/C20H21N3/c1-2-6-18-16(4-1)5-3-7-19(18)20(17-8-10-21-11-9-17)23-14-12-22-13-15-23/h1-11,20,22H,12-15H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5521 kcal/mol

Physical Properties
Molecular Weight: 304.417 g/mol	logS: -3.53536	SlogP: 1.9078	Reactive groups: 0

Topological Properties
Globularity: 0.289343	Sterimol/B1: 3.15613	Sterimol/B2: 4.80531	Sterimol/B3: 6.29104
Sterimol/B4: 6.80431	Sterimol/L: 13.6862

Surface and Volume Properties
Accessible surface: 543.965	Positive charged surface: 397.046	Negative charged surface: 139.165	Volume: 320.625
Hydrophobic surface: 482.923	Hydrophilic surface: 61.042

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

search links for this molecule:

Parent related molecule:

MMs03643902
PUBCHEM-ZINC06258194