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MMsINC code: MMs01891943

Type: Ionized
Formula: C₂₁H₂₈NO+

SMILES:

O(CC)c1ccc(cc1)C[NH2+]CC1(CCCC1)c1ccccc1

InChI:

InChI=1/C21H27NO/c1-2-23-20-12-10-18(11-13-20)16-22-17-21(14-6-7-15-21)19-8-4-3-5-9-19/h3-5,8-13,22H,2,6-7,14-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0784 kcal/mol

Physical Properties
Molecular Weight: 310.461 g/mol	logS: -4.63989	SlogP: 3.9271	Reactive groups: 0

Topological Properties
Globularity: 0.0924145	Sterimol/B1: 3.00776	Sterimol/B2: 4.90011	Sterimol/B3: 5.01944
Sterimol/B4: 6.21945	Sterimol/L: 17.1295

Surface and Volume Properties
Accessible surface: 622.98	Positive charged surface: 437.04	Negative charged surface: 185.941	Volume: 343.5
Hydrophobic surface: 582.14	Hydrophilic surface: 40.84

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

MMs01891942
IBS-ZINC04762803