MMsINC Database Search


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MMsINC code: MMs03174589

Type: Ionized
Formula: C₁₆H₂₁N₄+

SMILES:

[NH2+](Cc1c2c(n(c1)C)cccc2)CCCn1ccnc1

InChI:

InChI=1/C16H20N4/c1-19-12-14(15-5-2-3-6-16(15)19)11-17-7-4-9-20-10-8-18-13-20/h2-3,5-6,8,10,12-13,17H,4,7,9,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7101 kcal/mol

Physical Properties
Molecular Weight: 269.372 g/mol	logS: -1.77924	SlogP: 2.4205	Reactive groups: 0

Topological Properties
Globularity: 0.0741437	Sterimol/B1: 2.52078	Sterimol/B2: 2.88883	Sterimol/B3: 4.66368
Sterimol/B4: 7.56707	Sterimol/L: 16.2645

Surface and Volume Properties
Accessible surface: 557.657	Positive charged surface: 419.626	Negative charged surface: 134.117	Volume: 285.625
Hydrophobic surface: 474.153	Hydrophilic surface: 83.504

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:

MMs03174588
PUBCHEM-ZINC04818121