MMsINC Database Search


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MMsINC code: MMs02283533

Type: Neutral
Formula: C₂₀H₂₇N

SMILES:

N(C)(C)c1ccc(cc1)C(C(CC)c1ccccc1)CC

InChI:

InChI=1/C20H27N/c1-5-19(16-10-8-7-9-11-16)20(6-2)17-12-14-18(15-13-17)21(3)4/h7-15,19-20H,5-6H2,1-4H3/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8614 kcal/mol

Physical Properties
Molecular Weight: 281.443 g/mol	logS: -5.86447	SlogP: 5.44	Reactive groups: 0

Topological Properties
Globularity: 0.126911	Sterimol/B1: 2.30845	Sterimol/B2: 3.47929	Sterimol/B3: 3.8976
Sterimol/B4: 8.44636	Sterimol/L: 16.4093

Surface and Volume Properties
Accessible surface: 561.677	Positive charged surface: 412.113	Negative charged surface: 149.564	Volume: 320.625
Hydrophobic surface: 520.748	Hydrophilic surface: 40.929

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.