MMsINC Database Search


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MMsINC code: MMs02670891

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C(NC(C)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C14H15NO/c1-10(15-11(2)16)13-9-5-7-12-6-3-4-8-14(12)13/h3-10H,1-2H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5664 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.74346	SlogP: 3.1324	Reactive groups: 0

Topological Properties
Globularity: 0.100743	Sterimol/B1: 2.14853	Sterimol/B2: 3.44971	Sterimol/B3: 5.26567
Sterimol/B4: 6.201	Sterimol/L: 13.3424

Surface and Volume Properties
Accessible surface: 436.427	Positive charged surface: 238.878	Negative charged surface: 187.745	Volume: 223
Hydrophobic surface: 375.373	Hydrophilic surface: 61.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.