MMsINC Database Search


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MMsINC code: MMs01916576

Type: Neutral
Formula: C₁₅H₂₀N₅+

SMILES:

[NH+](CCNc1ncnc2c1[nH]c1c2cc(cc1)C)(C)C

InChI:

InChI=1/C15H19N5/c1-10-4-5-12-11(8-10)13-14(19-12)15(18-9-17-13)16-6-7-20(2)3/h4-5,8-9,19H,6-7H2,1-3H3,(H,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9505 kcal/mol

Physical Properties
Molecular Weight: 270.36 g/mol	logS: -2.84826	SlogP: 0.97592	Reactive groups: 0

Topological Properties
Globularity: 0.0175816	Sterimol/B1: 2.88655	Sterimol/B2: 3.28984	Sterimol/B3: 4.59357
Sterimol/B4: 5.28296	Sterimol/L: 17.7892

Surface and Volume Properties
Accessible surface: 543.035	Positive charged surface: 421.748	Negative charged surface: 115.929	Volume: 278.5
Hydrophobic surface: 379.867	Hydrophilic surface: 163.168

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs01916577
IBS-ZINC05033346