MMsINC Database Search


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MMsINC code: MMs02337714

Type: Tautomer
Formula: C₁₈H₂₆N₂+2

SMILES:

[NH2+]([NH2+]C(Cc1ccccc1)C)C(Cc1ccccc1)C

InChI:

InChI=1/C18H26N2/c1-15(13-17-9-5-3-6-10-17)19-20-16(2)14-18-11-7-4-8-12-18/h3-12,15-16H,13-14,19-20H2,1-2H3/q+2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.775 kcal/mol

Physical Properties
Molecular Weight: 270.42 g/mol	logS: -3.13758	SlogP: 1.29054	Reactive groups: 1

Topological Properties
Globularity: 0.347233	Sterimol/B1: 2.29288	Sterimol/B2: 2.45221	Sterimol/B3: 6.5435
Sterimol/B4: 7.84473	Sterimol/L: 11.5578

Surface and Volume Properties
Accessible surface: 549.889	Positive charged surface: 366.225	Negative charged surface: 183.664	Volume: 306.125
Hydrophobic surface: 504.008	Hydrophilic surface: 45.881

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

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:

MMs02337713
NCID-ZINC01710513