MMsINC Database Search


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MMsINC code: MMs03255478

Type: Neutral
Formula: C₁₉H₃₇N₅+2

SMILES:

[NH2+]1CCC[NH+](CCCNC(c2nc(ccc2)C1C)C)CCN(C)C

InChI:

InChI=1/C19H35N5/c1-16-18-8-5-9-19(22-18)17(2)21-11-7-13-24(12-6-10-20-16)15-14-23(3)4/h5,8-9,16-17,20-21H,6-7,10-15H2,1-4H3/p+2/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2633 kcal/mol

Physical Properties
Molecular Weight: 335.54 g/mol	logS: -0.86738	SlogP: -0.2121	Reactive groups: 0

Topological Properties
Globularity: 0.286731	Sterimol/B1: 2.2742	Sterimol/B2: 2.47206	Sterimol/B3: 7.01534
Sterimol/B4: 8.15597	Sterimol/L: 14.8893

Surface and Volume Properties
Accessible surface: 595.48	Positive charged surface: 507.051	Negative charged surface: 88.4287	Volume: 377.625
Hydrophobic surface: 517.207	Hydrophilic surface: 78.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.