MMsINC Database Search


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MMsINC code: MMs02845758

Type: Neutral
Formula: C₂₀H₂₅N

SMILES:

N(C(c1cc2CCCCCc2cc1)c1ccccc1)(C)C

InChI:

InChI=1/C20H25N/c1-21(2)20(17-10-6-4-7-11-17)19-14-13-16-9-5-3-8-12-18(16)15-19/h4,6-7,10-11,13-15,20H,3,5,8-9,12H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3934 kcal/mol

Physical Properties
Molecular Weight: 279.427 g/mol	logS: -5.41569	SlogP: 4.70194	Reactive groups: 0

Topological Properties
Globularity: 0.178158	Sterimol/B1: 2.28572	Sterimol/B2: 3.82698	Sterimol/B3: 4.44137
Sterimol/B4: 8.54736	Sterimol/L: 12.975

Surface and Volume Properties
Accessible surface: 541.339	Positive charged surface: 399.05	Negative charged surface: 142.289	Volume: 310
Hydrophobic surface: 541.114	Hydrophilic surface: 0.22500000000002

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

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

MMs02845759
PUBCHEM-ZINC02005371