MMsINC Database Search


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MMsINC code: MMs02278151

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

O(CC[NH+](C)C)C1Cc2c3c1cccc3ccc2

InChI:

InChI=1/C16H19NO/c1-17(2)9-10-18-15-11-13-7-3-5-12-6-4-8-14(15)16(12)13/h3-8,15H,9-11H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3673 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -3.43633	SlogP: 1.69357	Reactive groups: 0

Topological Properties
Globularity: 0.138362	Sterimol/B1: 3.37583	Sterimol/B2: 4.12299	Sterimol/B3: 4.44951
Sterimol/B4: 5.64566	Sterimol/L: 13.1767

Surface and Volume Properties
Accessible surface: 492.218	Positive charged surface: 366.127	Negative charged surface: 115.619	Volume: 261.375
Hydrophobic surface: 444.25	Hydrophilic surface: 47.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs02278150
NCID-ZINC01634096