MMsINC Database Search


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MMsINC code: MMs02340169

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

O=C(N)c1ccccc1CC=1CCCCC=1

InChI:

InChI=1/C14H17NO/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h4-6,8-9H,1-3,7,10H2,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.749 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -4.07091	SlogP: 2.82837	Reactive groups: 0

Topological Properties
Globularity: 0.105989	Sterimol/B1: 2.47589	Sterimol/B2: 3.34122	Sterimol/B3: 3.58064
Sterimol/B4: 6.5932	Sterimol/L: 12.7939

Surface and Volume Properties
Accessible surface: 434.773	Positive charged surface: 295.359	Negative charged surface: 139.414	Volume: 225.375
Hydrophobic surface: 331.876	Hydrophilic surface: 102.897

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

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Ions/Tautomers related molecules: no related molecules available.