MMsINC Database Search


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MMsINC code: MMs01058889

Type: Neutral
Formula: C₂₀H₂₄N₆O

SMILES:

O=C(NCCN1CCN(CC1)C)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C20H24N6O/c1-24-11-13-25(14-12-24)10-9-22-20(27)16-4-6-17(7-5-16)26-15-23-18-3-2-8-21-19(18)26/h2-8,15H,9-14H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.645 kcal/mol

Physical Properties
Molecular Weight: 364.453 g/mol	logS: -3.59212	SlogP: 1.3977	Reactive groups: 0

Topological Properties
Globularity: 0.0270925	Sterimol/B1: 3.08725	Sterimol/B2: 4.18251	Sterimol/B3: 4.33444
Sterimol/B4: 5.26442	Sterimol/L: 21.7156

Surface and Volume Properties
Accessible surface: 664.985	Positive charged surface: 506.57	Negative charged surface: 158.415	Volume: 362.625
Hydrophobic surface: 581.227	Hydrophilic surface: 83.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01058890
CHEMDIV-ZINC06900665