MMsINC Database Search


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MMsINC code: MMs02853078

Type: Neutral
Formula: C₁₇H₂₄N₂

SMILES:

n1(c2CCCCc2c2c1cccc2)CCCN(C)C

InChI:

InChI=1/C17H24N2/c1-18(2)12-7-13-19-16-10-5-3-8-14(16)15-9-4-6-11-17(15)19/h3,5,8,10H,4,6-7,9,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3402 kcal/mol

Physical Properties
Molecular Weight: 256.393 g/mol	logS: -2.75726	SlogP: 3.73814	Reactive groups: 0

Topological Properties
Globularity: 0.0786186	Sterimol/B1: 2.34649	Sterimol/B2: 4.48664	Sterimol/B3: 4.55961
Sterimol/B4: 7.43989	Sterimol/L: 13.7975

Surface and Volume Properties
Accessible surface: 519.78	Positive charged surface: 414.043	Negative charged surface: 100.523	Volume: 283.875
Hydrophobic surface: 512.994	Hydrophilic surface: 6.7859999999999

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

MMs02853079
PUBCHEM-ZINC02017260