MMsINC Database Search


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MMsINC code: MMs02733897

Type: Ionized
Formula: C₂₄H₃₄N₃O+

SMILES:

OCCN1CC[NH+](CC1)CCCN1Cc2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C24H33N3O/c28-19-18-26-16-14-25(15-17-26)12-5-13-27-20-23-8-2-1-6-21(23)10-11-22-7-3-4-9-24(22)27/h1-4,6-9,28H,5,10-20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.179 kcal/mol

Physical Properties
Molecular Weight: 380.556 g/mol	logS: -3.532	SlogP: 1.64104	Reactive groups: 0

Topological Properties
Globularity: 0.089502	Sterimol/B1: 2.24104	Sterimol/B2: 2.98422	Sterimol/B3: 5.479
Sterimol/B4: 8.48446	Sterimol/L: 17.5352

Surface and Volume Properties
Accessible surface: 671.154	Positive charged surface: 505.742	Negative charged surface: 165.411	Volume: 407.875
Hydrophobic surface: 604.812	Hydrophilic surface: 66.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02733896
PUBCHEM-ZINC00730734