MMsINC Database Search


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MMsINC code: MMs02260726

Type: Neutral
Formula: C₂₁H₂₆N+

SMILES:

[NH2+](CC)C1CC(CC1)C=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25N/c1-2-22-20-14-13-17(15-20)16-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16-17,20,22H,2,13-15H2,1H3/p+1/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7394 kcal/mol

Physical Properties
Molecular Weight: 292.446 g/mol	logS: -4.84904	SlogP: 3.68759	Reactive groups: 0

Topological Properties
Globularity: 0.116671	Sterimol/B1: 2.99705	Sterimol/B2: 4.99437	Sterimol/B3: 5.02112
Sterimol/B4: 6.57894	Sterimol/L: 16.9123

Surface and Volume Properties
Accessible surface: 600.843	Positive charged surface: 412.688	Negative charged surface: 188.154	Volume: 330.875
Hydrophobic surface: 548.916	Hydrophilic surface: 51.927

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

MMs02260727
NCID-ZINC01609666