MMsINC Database Search


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MMsINC code: MMs02303340

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

Oc1ccc(cc1)C(NC)Cc1ccc(O)cc1

InChI:

InChI=1/C15H17NO2/c1-16-15(12-4-8-14(18)9-5-12)10-11-2-6-13(17)7-3-11/h2-9,15-18H,10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9055 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -2.23085	SlogP: 2.69647	Reactive groups: 0

Topological Properties
Globularity: 0.108359	Sterimol/B1: 2.17493	Sterimol/B2: 2.56477	Sterimol/B3: 5.13144
Sterimol/B4: 5.81346	Sterimol/L: 15.5631

Surface and Volume Properties
Accessible surface: 490.676	Positive charged surface: 327.3	Negative charged surface: 163.376	Volume: 248.875
Hydrophobic surface: 380.582	Hydrophilic surface: 110.094

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02303341
NCID-ZINC01667171