MMsINC Database Search


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MMsINC code: MMs03415398

Type: Ionized
Formula: C₁₅H₂₄NO+

SMILES:

Oc1c2CCC([NH+](CC)CC)Cc2ccc1C

InChI:

InChI=1/C15H23NO/c1-4-16(5-2)13-8-9-14-12(10-13)7-6-11(3)15(14)17/h6-7,13,17H,4-5,8-10H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5761 kcal/mol

Physical Properties
Molecular Weight: 234.363 g/mol	logS: -2.13199	SlogP: 1.48256	Reactive groups: 0

Topological Properties
Globularity: 0.137981	Sterimol/B1: 2.55076	Sterimol/B2: 3.57799	Sterimol/B3: 4.78206
Sterimol/B4: 6.01166	Sterimol/L: 14.1324

Surface and Volume Properties
Accessible surface: 482.602	Positive charged surface: 350.965	Negative charged surface: 131.637	Volume: 263.375
Hydrophobic surface: 396.021	Hydrophilic surface: 86.581

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03415397
PUBCHEM-ZINC05848740