MMsINC Database Search


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MMsINC code: MMs02852867

Type: Neutral
Formula: C₁₉H₂₂N₂

SMILES:

n1(c2c(c3c1cccc3)cccc2)CCN1CCCCC1

InChI:

InChI=1/C19H22N2/c1-6-12-20(13-7-1)14-15-21-18-10-4-2-8-16(18)17-9-3-5-11-19(17)21/h2-5,8-11H,1,6-7,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0746 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -4.06751	SlogP: 4.5468	Reactive groups: 0

Topological Properties
Globularity: 0.0599768	Sterimol/B1: 2.80243	Sterimol/B2: 3.02298	Sterimol/B3: 3.70349
Sterimol/B4: 9.07166	Sterimol/L: 14.6427

Surface and Volume Properties
Accessible surface: 537.16	Positive charged surface: 352.28	Negative charged surface: 174.024	Volume: 299.25
Hydrophobic surface: 536.097	Hydrophilic surface: 1.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02852868
PUBCHEM-ZINC02016997