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MMsINC code: MMs02251173

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C(N)CCCc1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9127 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.97349	SlogP: 2.64777	Reactive groups: 0

Topological Properties
Globularity: 0.0699778	Sterimol/B1: 2.78502	Sterimol/B2: 3.36331	Sterimol/B3: 3.50611
Sterimol/B4: 7.181	Sterimol/L: 13.446

Surface and Volume Properties
Accessible surface: 445.958	Positive charged surface: 265.256	Negative charged surface: 170.763	Volume: 220.375
Hydrophobic surface: 336.486	Hydrophilic surface: 109.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.