MMsINC Database Search


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MMsINC code: MMs02359865

Type: Neutral
Formula: C₂₀H₂₆N+

SMILES:

[NH2+](CC1C(C1c1ccccc1)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C20H25N/c1-20(2,3)21-14-17-18(15-10-6-4-7-11-15)19(17)16-12-8-5-9-13-16/h4-13,17-19,21H,14H2,1-3H3/p+1/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8995 kcal/mol

Physical Properties
Molecular Weight: 280.435 g/mol	logS: -3.94775	SlogP: 3.5457	Reactive groups: 0

Topological Properties
Globularity: 0.109123	Sterimol/B1: 2.12051	Sterimol/B2: 3.27802	Sterimol/B3: 4.21938
Sterimol/B4: 9.00301	Sterimol/L: 15.0898

Surface and Volume Properties
Accessible surface: 556.158	Positive charged surface: 366.208	Negative charged surface: 189.95	Volume: 321.125
Hydrophobic surface: 499.25	Hydrophilic surface: 56.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

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Ions/Tautomers related molecules

MMs02359866
NCID-ZINC01742726