MMsINC Database Search


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MMsINC code: MMs03043477

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2c(cccc2)c1CCCCN

InChI:

InChI=1/C19H22N2O/c1-22-15-11-9-14(10-12-15)19-17(7-4-5-13-20)16-6-2-3-8-18(16)21-19/h2-3,6,8-12,21H,4-5,7,13,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3448 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.25027	SlogP: 4.12487	Reactive groups: 0

Topological Properties
Globularity: 0.10331	Sterimol/B1: 2.67549	Sterimol/B2: 3.87803	Sterimol/B3: 4.50997
Sterimol/B4: 8.74165	Sterimol/L: 15.8902

Surface and Volume Properties
Accessible surface: 578.186	Positive charged surface: 407.294	Negative charged surface: 165.883	Volume: 308.875
Hydrophobic surface: 478.293	Hydrophilic surface: 99.893

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03043478
PUBCHEM-ZINC03690209