MMsINC Database Search


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MMsINC code: MMs02616062

Type: Ionized
Formula: C₂₁H₃₅N₃O+2

SMILES:

O=C(NCc1ccccc1)C1CC[NH+](CC1)C1CC[NH+](CC1)CCC

InChI:

InChI=1/C21H33N3O/c1-2-12-23-13-10-20(11-14-23)24-15-8-19(9-16-24)21(25)22-17-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3,(H,22,25)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4262 kcal/mol

Physical Properties
Molecular Weight: 345.531 g/mol	logS: -2.66823	SlogP: 0.3214	Reactive groups: 0

Topological Properties
Globularity: 0.0494725	Sterimol/B1: 2.93846	Sterimol/B2: 3.41876	Sterimol/B3: 4.04244
Sterimol/B4: 6.80347	Sterimol/L: 20.4063

Surface and Volume Properties
Accessible surface: 681.082	Positive charged surface: 525.232	Negative charged surface: 155.849	Volume: 378.625
Hydrophobic surface: 576.478	Hydrophilic surface: 104.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs02616061
PEAKDALE-ZINC04261661