MMsINC Database Search


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MMsINC code: MMs00816641

Type: Neutral
Formula: C₁₄H₂₂N₂

SMILES:

N1(CCN(CC1)C)Cc1ccc(cc1C)C

InChI:

InChI=1/C14H22N2/c1-12-4-5-14(13(2)10-12)11-16-8-6-15(3)7-9-16/h4-5,10H,6-9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1757 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -2.2509	SlogP: 2.31724	Reactive groups: 0

Topological Properties
Globularity: 0.129516	Sterimol/B1: 2.71377	Sterimol/B2: 2.87652	Sterimol/B3: 4.60176
Sterimol/B4: 5.72785	Sterimol/L: 14.2086

Surface and Volume Properties
Accessible surface: 468.697	Positive charged surface: 373.266	Negative charged surface: 95.4311	Volume: 246.75
Hydrophobic surface: 458.915	Hydrophilic surface: 9.782

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

MMs00816643
CHEMBRIDGE-ZINC04977703