MMsINC Database Search


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MMsINC code: MMs03054202

Type: Neutral
Formula: C₁₆H₂₁N₅

SMILES:

n1c(c2CCCCNc2nc1N)-c1cc(N(C)C)ccc1

InChI:

InChI=1/C16H21N5/c1-21(2)12-7-5-6-11(10-12)14-13-8-3-4-9-18-15(13)20-16(17)19-14/h5-7,10H,3-4,8-9H2,1-2H3,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5092 kcal/mol

Physical Properties
Molecular Weight: 283.379 g/mol	logS: -3.62808	SlogP: 2.53997	Reactive groups: 0

Topological Properties
Globularity: 0.0583824	Sterimol/B1: 3.19572	Sterimol/B2: 3.32292	Sterimol/B3: 3.77878
Sterimol/B4: 7.10967	Sterimol/L: 14.8338

Surface and Volume Properties
Accessible surface: 525.9	Positive charged surface: 418.101	Negative charged surface: 104.644	Volume: 283
Hydrophobic surface: 374.527	Hydrophilic surface: 151.373

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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: no related molecules available.