MMsINC Database Search


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MMsINC code: MMs00851620

Type: Neutral
Formula: C₂₁H₂₅N₅

SMILES:

n1cnc2n(ncc2c1NCCC=1CCCCC=1)-c1ccc(cc1C)C

InChI:

InChI=1/C21H25N5/c1-15-8-9-19(16(2)12-15)26-21-18(13-25-26)20(23-14-24-21)22-11-10-17-6-4-3-5-7-17/h6,8-9,12-14H,3-5,7,10-11H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2482 kcal/mol

Physical Properties
Molecular Weight: 347.466 g/mol	logS: -5.76229	SlogP: 4.73474	Reactive groups: 0

Topological Properties
Globularity: 0.0313883	Sterimol/B1: 3.28362	Sterimol/B2: 3.60608	Sterimol/B3: 3.81829
Sterimol/B4: 5.55193	Sterimol/L: 20.9783

Surface and Volume Properties
Accessible surface: 653.174	Positive charged surface: 473.673	Negative charged surface: 175.147	Volume: 357.25
Hydrophobic surface: 562.48	Hydrophilic surface: 90.694

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.