MMsINC Database Search


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MMsINC code: MMs03077055

Type: Neutral
Formula: C₂₀H₂₃N₅

SMILES:

n1c(N)c2CC(CCc2nc1N)CN(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H23N5/c1-25(18-8-4-6-14-5-2-3-7-15(14)18)12-13-9-10-17-16(11-13)19(21)24-20(22)23-17/h2-8,13H,9-12H2,1H3,(H4,21,22,23,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3245 kcal/mol

Physical Properties
Molecular Weight: 333.439 g/mol	logS: -4.89205	SlogP: 3.03544	Reactive groups: 0

Topological Properties
Globularity: 0.0554996	Sterimol/B1: 2.19457	Sterimol/B2: 3.28288	Sterimol/B3: 5.46691
Sterimol/B4: 6.62475	Sterimol/L: 16.6576

Surface and Volume Properties
Accessible surface: 583.192	Positive charged surface: 406.2	Negative charged surface: 168.481	Volume: 333.125
Hydrophobic surface: 414.567	Hydrophilic surface: 168.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.