MMsINC Database Search


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MMsINC code: MMs00101815

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

OC1(C2CCN(C1)CC2)c1ccccc1

InChI:

InChI=1/C13H17NO/c15-13(11-4-2-1-3-5-11)10-14-8-6-12(13)7-9-14/h1-5,12,15H,6-10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8665 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -1.83134	SlogP: 1.9113	Reactive groups: 0

Topological Properties
Globularity: 0.188748	Sterimol/B1: 3.45254	Sterimol/B2: 3.45419	Sterimol/B3: 3.81142
Sterimol/B4: 4.41814	Sterimol/L: 11.7311

Surface and Volume Properties
Accessible surface: 390.122	Positive charged surface: 287.191	Negative charged surface: 102.932	Volume: 208.75
Hydrophobic surface: 355.329	Hydrophilic surface: 34.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00101816
ASINEX-ZINC00260914