MMsINC Database Search


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MMsINC code: MMs03101877

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

[O-][N+](Cc1ccccc1)(C(Cc1ccccc1)C)C

InChI:

InChI=1/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2546 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -3.7462	SlogP: 4.02857	Reactive groups: 0

Topological Properties
Globularity: 0.0563934	Sterimol/B1: 2.27068	Sterimol/B2: 2.38296	Sterimol/B3: 4.02352
Sterimol/B4: 5.29853	Sterimol/L: 16.3683

Surface and Volume Properties
Accessible surface: 490.381	Positive charged surface: 299.973	Negative charged surface: 190.408	Volume: 274.5
Hydrophobic surface: 454.03	Hydrophilic surface: 36.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.