MMsINC Database Search


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MMsINC code: MMs02263363

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O(Cc1ccccc1)CC(N)c1ccccc1

InChI:

InChI=1/C15H17NO/c16-15(14-9-5-2-6-10-14)12-17-11-13-7-3-1-4-8-13/h1-10,15H,11-12,16H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2255 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.96034	SlogP: 3.2651	Reactive groups: 0

Topological Properties
Globularity: 0.0475316	Sterimol/B1: 3.13621	Sterimol/B2: 3.63193	Sterimol/B3: 3.64697
Sterimol/B4: 3.67802	Sterimol/L: 16.2887

Surface and Volume Properties
Accessible surface: 492.951	Positive charged surface: 300.171	Negative charged surface: 192.78	Volume: 243.5
Hydrophobic surface: 434.78	Hydrophilic surface: 58.171

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

MMs02263364
NCID-ZINC01613186