MMsINC Database Search


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MMsINC code: MMs02304374

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O(C)c1ccccc1CC(N)c1ccccc1

InChI:

InChI=1/C15H17NO/c1-17-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-10,14H,11,16H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.542 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.92955	SlogP: 3.03317	Reactive groups: 0

Topological Properties
Globularity: 0.0449698	Sterimol/B1: 2.41797	Sterimol/B2: 2.7203	Sterimol/B3: 3.44741
Sterimol/B4: 7.35706	Sterimol/L: 14.1148

Surface and Volume Properties
Accessible surface: 469.68	Positive charged surface: 298.789	Negative charged surface: 170.891	Volume: 243.875
Hydrophobic surface: 428.522	Hydrophilic surface: 41.158

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

MMs02304375
NCID-ZINC01668277