MMsINC Database Search


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MMsINC code: MMs02379973

Type: Ionized
Formula: C₁₇H₂₁N₂+

SMILES:

[NH+]1(CCNCC1c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C17H20N2/c1-3-7-15(8-4-1)14-19-12-11-18-13-17(19)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1195 kcal/mol

Physical Properties
Molecular Weight: 253.369 g/mol	logS: -2.91562	SlogP: 1.7779	Reactive groups: 0

Topological Properties
Globularity: 0.186909	Sterimol/B1: 3.19148	Sterimol/B2: 3.34827	Sterimol/B3: 4.08394
Sterimol/B4: 7.19517	Sterimol/L: 12.881

Surface and Volume Properties
Accessible surface: 497.642	Positive charged surface: 341.11	Negative charged surface: 156.533	Volume: 278.875
Hydrophobic surface: 458.444	Hydrophilic surface: 39.198

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

MMs02379971
NCID-ZINC02048148