MMsINC Database Search


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MMsINC code: MMs00820199

Type: Neutral
Formula: C₁₉H₂₂N₂

SMILES:

N1(CCN(CC1)C)Cc1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C19H22N2/c1-20-8-10-21(11-9-20)14-15-6-7-19-17(12-15)13-16-4-2-3-5-18(16)19/h2-7,12H,8-11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9885 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -4.20032	SlogP: 3.27157	Reactive groups: 0

Topological Properties
Globularity: 0.0890533	Sterimol/B1: 2.47675	Sterimol/B2: 2.69013	Sterimol/B3: 5.25719
Sterimol/B4: 5.41824	Sterimol/L: 17.0508

Surface and Volume Properties
Accessible surface: 546.01	Positive charged surface: 407.436	Negative charged surface: 127.638	Volume: 297.125
Hydrophobic surface: 536.823	Hydrophilic surface: 9.187

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00820201
CHEMBRIDGE-ZINC04986960