MMsINC Database Search


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MMsINC code: MMs00851574

Type: Neutral
Formula: C₂₀H₂₇N₅

SMILES:

n1cnc2n(ncc2c1N(CC(C)C)CC(C)C)-c1cc(ccc1)C

InChI:

InChI=1/C20H27N5/c1-14(2)11-24(12-15(3)4)19-18-10-23-25(20(18)22-13-21-19)17-8-6-7-16(5)9-17/h6-10,13-15H,11-12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.126 kcal/mol

Physical Properties
Molecular Weight: 337.471 g/mol	logS: -5.22692	SlogP: 4.24232	Reactive groups: 0

Topological Properties
Globularity: 0.108434	Sterimol/B1: 2.71307	Sterimol/B2: 3.33539	Sterimol/B3: 6.21046
Sterimol/B4: 6.52141	Sterimol/L: 17.7568

Surface and Volume Properties
Accessible surface: 613.047	Positive charged surface: 418.224	Negative charged surface: 191.945	Volume: 350.875
Hydrophobic surface: 480.629	Hydrophilic surface: 132.418

Pharmacophoric Properties
Hydrogen bond donors: 0	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.