MMsINC Database Search


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MMsINC code: MMs03685259

Type: Ionized
Formula: C₁₉H₃₀N+

SMILES:

[NH+]1(CCCC1)C1CCC(CC1CC)Cc1ccccc1

InChI:

InChI=1/C19H29N/c1-2-18-15-17(14-16-8-4-3-5-9-16)10-11-19(18)20-12-6-7-13-20/h3-5,8-9,17-19H,2,6-7,10-15H2,1H3/p+1/t17-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7451 kcal/mol

Physical Properties
Molecular Weight: 272.456 g/mol	logS: -4.22193	SlogP: 3.10267	Reactive groups: 0

Topological Properties
Globularity: 0.132947	Sterimol/B1: 2.15948	Sterimol/B2: 2.46901	Sterimol/B3: 5.05712
Sterimol/B4: 8.70291	Sterimol/L: 14.3414

Surface and Volume Properties
Accessible surface: 541.849	Positive charged surface: 402.973	Negative charged surface: 138.877	Volume: 316.75
Hydrophobic surface: 504.913	Hydrophilic surface: 36.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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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Parent related molecule:

MMs03685258
PUBCHEM-ZINC06358826