MMsINC Database Search


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MMsINC code: MMs00973635

Type: Ionized
Formula: C₁₅H₂₁N₂O+

SMILES:

OC(C[NH+]1CCCCC1)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C15H20N2O/c18-15(11-17-8-2-1-3-9-17)13-5-4-12-6-7-16-14(12)10-13/h4-7,10,15-16,18H,1-3,8-9,11H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3992 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -2.07345	SlogP: 1.3656	Reactive groups: 0

Topological Properties
Globularity: 0.0548591	Sterimol/B1: 2.52207	Sterimol/B2: 3.44997	Sterimol/B3: 3.76035
Sterimol/B4: 5.42033	Sterimol/L: 16.0125

Surface and Volume Properties
Accessible surface: 494.067	Positive charged surface: 359.117	Negative charged surface: 128.989	Volume: 261.25
Hydrophobic surface: 390.987	Hydrophilic surface: 103.08

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00973634
CHEMDIV-ZINC04959052