MMsINC Database Search


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MMsINC code: MMs01182777

Type: Tautomer
Formula: C₁₆H₂₃N₃+2

SMILES:

[nH+]1ccn(Cc2ccccc2C)c1C[NH2+]CC1CC1

InChI:

InChI=1/C16H21N3/c1-13-4-2-3-5-15(13)12-19-9-8-18-16(19)11-17-10-14-6-7-14/h2-5,8-9,14,17H,6-7,10-12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7378 kcal/mol

Physical Properties
Molecular Weight: 257.381 g/mol	logS: -2.27718	SlogP: 1.66512	Reactive groups: 0

Topological Properties
Globularity: 0.131799	Sterimol/B1: 2.37444	Sterimol/B2: 5.20234	Sterimol/B3: 5.86712
Sterimol/B4: 5.94298	Sterimol/L: 13.4492

Surface and Volume Properties
Accessible surface: 522.304	Positive charged surface: 401.423	Negative charged surface: 120.881	Volume: 286.5
Hydrophobic surface: 390.335	Hydrophilic surface: 131.969

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs01182776
COMGENEX-ZINC06688050