MMsINC Database Search


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MMsINC code: MMs02689306

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

O=C(C)c1c(ccnc1C)-c1ccccc1

InChI:

InChI=1/C14H13NO/c1-10-14(11(2)16)13(8-9-15-10)12-6-4-3-5-7-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4339 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.17878	SlogP: 3.25962	Reactive groups: 0

Topological Properties
Globularity: 0.14729	Sterimol/B1: 3.27465	Sterimol/B2: 3.38286	Sterimol/B3: 4.11071
Sterimol/B4: 5.74288	Sterimol/L: 12.4675

Surface and Volume Properties
Accessible surface: 421.324	Positive charged surface: 256.07	Negative charged surface: 162.449	Volume: 219.625
Hydrophobic surface: 384.153	Hydrophilic surface: 37.171

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.