MMsINC Database Search


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MMsINC code: MMs02238967

Type: Neutral
Formula: C₁₃H₂₀N₂

SMILES:

N1CC(N(Cc2ccccc2)C(C1)C)C

InChI:

InChI=1/C13H20N2/c1-11-8-14-9-12(2)15(11)10-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1243 kcal/mol

Physical Properties
Molecular Weight: 204.317 g/mol	logS: -1.82653	SlogP: 2.1352	Reactive groups: 0

Topological Properties
Globularity: 0.187915	Sterimol/B1: 2.27369	Sterimol/B2: 2.56515	Sterimol/B3: 4.83109
Sterimol/B4: 6.15023	Sterimol/L: 12.1696

Surface and Volume Properties
Accessible surface: 429.698	Positive charged surface: 302.671	Negative charged surface: 127.027	Volume: 227.875
Hydrophobic surface: 358.961	Hydrophilic surface: 70.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02238969
NCID-ZINC01581712