MMsINC Database Search


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MMsINC code: MMs03158383

Type: Ionized
Formula: C₂₁H₂₈N+

SMILES:

[NH+]1(CCC(CC1)Cc1ccccc1)CC(C)c1ccccc1

InChI:

InChI=1/C21H27N/c1-18(21-10-6-3-7-11-21)17-22-14-12-20(13-15-22)16-19-8-4-2-5-9-19/h2-11,18,20H,12-17H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3874 kcal/mol

Physical Properties
Molecular Weight: 294.462 g/mol	logS: -4.26671	SlogP: 3.32767	Reactive groups: 0

Topological Properties
Globularity: 0.0782355	Sterimol/B1: 2.18107	Sterimol/B2: 3.99201	Sterimol/B3: 4.96853
Sterimol/B4: 5.76664	Sterimol/L: 18.086

Surface and Volume Properties
Accessible surface: 596.217	Positive charged surface: 405.984	Negative charged surface: 190.232	Volume: 338.5
Hydrophobic surface: 565.708	Hydrophilic surface: 30.509

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03158382
PUBCHEM-ZINC04695095