MMsINC Database Search


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MMsINC code: MMs03399644

Type: Ionized
Formula: C₂₀H₃₄NO+

SMILES:

Oc1cc(ccc1)C1(CC[NH+](C1)CCCCC)CC(C)(C)C

InChI:

InChI=1/C20H33NO/c1-5-6-7-12-21-13-11-20(16-21,15-19(2,3)4)17-9-8-10-18(22)14-17/h8-10,14,22H,5-7,11-13,15-16H2,1-4H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3722 kcal/mol

Physical Properties
Molecular Weight: 304.498 g/mol	logS: -4.9787	SlogP: 3.545	Reactive groups: 0

Topological Properties
Globularity: 0.0907113	Sterimol/B1: 3.33811	Sterimol/B2: 4.05551	Sterimol/B3: 6.17047
Sterimol/B4: 6.85509	Sterimol/L: 16.8403

Surface and Volume Properties
Accessible surface: 604.041	Positive charged surface: 441.139	Negative charged surface: 162.901	Volume: 353.5
Hydrophobic surface: 474.86	Hydrophilic surface: 129.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03399643
PUBCHEM-ZINC05820677