MMsINC Database Search


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MMsINC code: MMs02302569

Type: Neutral
Formula: C₂₀H₂₆N+

SMILES:

[NH+]1(CCC(CC1)C)C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25N/c1-17-12-14-21(15-13-17)20(19-10-6-3-7-11-19)16-18-8-4-2-5-9-18/h2-11,17,20H,12-16H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0772 kcal/mol

Physical Properties
Molecular Weight: 280.435 g/mol	logS: -4.33068	SlogP: 3.38067	Reactive groups: 0

Topological Properties
Globularity: 0.119822	Sterimol/B1: 3.49443	Sterimol/B2: 3.76995	Sterimol/B3: 4.10696
Sterimol/B4: 6.43042	Sterimol/L: 15.3633

Surface and Volume Properties
Accessible surface: 555.549	Positive charged surface: 390.015	Negative charged surface: 165.533	Volume: 318.75
Hydrophobic surface: 524.021	Hydrophilic surface: 31.528

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

Ions/Tautomers related molecules

MMs02302570
NCID-ZINC01666357