MMsINC Database Search


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MMsINC code: MMs00256606

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O(CCN)c1ccccc1-c1ccccc1

InChI:

InChI=1/C14H15NO/c15-10-11-16-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9H,10-11,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.452 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.553	SlogP: 2.6911	Reactive groups: 0

Topological Properties
Globularity: 0.0992216	Sterimol/B1: 2.68435	Sterimol/B2: 2.95242	Sterimol/B3: 3.00799
Sterimol/B4: 8.19161	Sterimol/L: 11.4877

Surface and Volume Properties
Accessible surface: 450.333	Positive charged surface: 296.104	Negative charged surface: 149.442	Volume: 226.875
Hydrophobic surface: 393.353	Hydrophilic surface: 56.98

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

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

MMs00256607
ASINEX-ZINC01770010