MMsINC Database Search


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MMsINC code: MMs03040756

Type: Ionized
Formula: C₁₅H₂₅N₂O+

SMILES:

OC(CN1CC[NH2+]CC1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C15H24N2O/c1-11-8-12(2)15(13(3)9-11)14(18)10-17-6-4-16-5-7-17/h8-9,14,16,18H,4-7,10H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3268 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -2.36694	SlogP: 0.61976	Reactive groups: 0

Topological Properties
Globularity: 0.0726768	Sterimol/B1: 2.83416	Sterimol/B2: 4.29697	Sterimol/B3: 4.83729
Sterimol/B4: 4.84585	Sterimol/L: 15.1793

Surface and Volume Properties
Accessible surface: 508.309	Positive charged surface: 391.795	Negative charged surface: 116.514	Volume: 274.25
Hydrophobic surface: 423.94	Hydrophilic surface: 84.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03040755
PUBCHEM-ZINC03680121