MMsINC Database Search


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MMsINC code: MMs00085010

Type: Ionized
Formula: C₁₅H₂₃N₂O+

SMILES:

O=C(Nc1ccc(cc1)C)CC[NH+]1CCCCC1

InChI:

InChI=1/C15H22N2O/c1-13-5-7-14(8-6-13)16-15(18)9-12-17-10-3-2-4-11-17/h5-8H,2-4,9-12H2,1H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4595 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -2.57046	SlogP: 1.39242	Reactive groups: 0

Topological Properties
Globularity: 0.0262645	Sterimol/B1: 3.18514	Sterimol/B2: 3.3544	Sterimol/B3: 3.35836
Sterimol/B4: 4.02023	Sterimol/L: 17.8033

Surface and Volume Properties
Accessible surface: 528.641	Positive charged surface: 389.914	Negative charged surface: 138.726	Volume: 270.5
Hydrophobic surface: 463.92	Hydrophilic surface: 64.721

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

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:

MMs00085009
ASINEX-ZINC00176402