MMsINC Database Search


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MMsINC code: MMs02440293

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

OC1c2c(CCC(N)C1c1ccccc1)cccc2

InChI:

InChI=1/C17H19NO/c18-15-11-10-12-6-4-5-9-14(12)17(19)16(15)13-7-2-1-3-8-13/h1-9,15-17,19H,10-11,18H2/t15-,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0187 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -2.93683	SlogP: 2.87277	Reactive groups: 0

Topological Properties
Globularity: 0.147293	Sterimol/B1: 3.46451	Sterimol/B2: 3.62207	Sterimol/B3: 3.84744
Sterimol/B4: 5.5606	Sterimol/L: 13.9963

Surface and Volume Properties
Accessible surface: 473.574	Positive charged surface: 301.363	Negative charged surface: 172.212	Volume: 261
Hydrophobic surface: 396.211	Hydrophilic surface: 77.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02440294
NCID-ZINC05103958