MMsINC Database Search


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MMsINC code: MMs01064083

Type: Neutral
Formula: C₁₄H₂₁N₅

SMILES:

n1cnc2n3CCCCCc3nc2c1NCCCC

InChI:

InChI=1/C14H21N5/c1-2-3-8-15-13-12-14(17-10-16-13)19-9-6-4-5-7-11(19)18-12/h10H,2-9H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9324 kcal/mol

Physical Properties
Molecular Weight: 259.357 g/mol	logS: -3.13887	SlogP: 3.03107	Reactive groups: 0

Topological Properties
Globularity: 0.0267678	Sterimol/B1: 2.99159	Sterimol/B2: 3.0342	Sterimol/B3: 3.19682
Sterimol/B4: 6.82415	Sterimol/L: 16.9269

Surface and Volume Properties
Accessible surface: 518.443	Positive charged surface: 428.632	Negative charged surface: 89.8107	Volume: 265.875
Hydrophobic surface: 396.159	Hydrophilic surface: 122.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.