MMsINC Database Search


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MMsINC code: MMs02303333

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

Oc1cc(ccc1)C(NC)Cc1ccccc1

InChI:

InChI=1/C15H17NO/c1-16-15(10-12-6-3-2-4-7-12)13-8-5-9-14(17)11-13/h2-9,11,15-17H,10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5802 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.5928	SlogP: 2.99087	Reactive groups: 0

Topological Properties
Globularity: 0.138042	Sterimol/B1: 2.08204	Sterimol/B2: 2.52558	Sterimol/B3: 5.33788
Sterimol/B4: 5.66865	Sterimol/L: 14.2049

Surface and Volume Properties
Accessible surface: 472.735	Positive charged surface: 308.167	Negative charged surface: 164.568	Volume: 241.75
Hydrophobic surface: 414.844	Hydrophilic surface: 57.891

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02303334
NCID-ZINC01667165