MMsINC Database Search


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MMsINC code: MMs02358405

Type: Ionized
Formula: C₁₇H₃₀NO+

SMILES:

Oc1c(cc(cc1C(CC)C)C[NH+](C)C)C(CC)C

InChI:

InChI=1/C17H29NO/c1-7-12(3)15-9-14(11-18(5)6)10-16(17(15)19)13(4)8-2/h9-10,12-13,19H,7-8,11H2,1-6H3/p+1/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9972 kcal/mol

Physical Properties
Molecular Weight: 264.433 g/mol	logS: -4.28225	SlogP: 3.3301	Reactive groups: 0

Topological Properties
Globularity: 0.178552	Sterimol/B1: 2.35338	Sterimol/B2: 2.71248	Sterimol/B3: 5.19985
Sterimol/B4: 8.84977	Sterimol/L: 13.6741

Surface and Volume Properties
Accessible surface: 560.903	Positive charged surface: 454.196	Negative charged surface: 106.707	Volume: 310.75
Hydrophobic surface: 405.107	Hydrophilic surface: 155.796

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

search links for this molecule:

Parent related molecule:

MMs02358404
NCID-ZINC01737448