MMsINC Database Search


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MMsINC code: MMs03699641

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NCC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H23N5O/c1-2-21-18-8-5-9-22-19(18)24-10-12-25(13-11-24)20(26)16-14-23-17-7-4-3-6-15(16)17/h3-9,14,21,23H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.056 kcal/mol

Physical Properties
Molecular Weight: 349.438 g/mol	logS: -2.7623	SlogP: 2.9571	Reactive groups: 0

Topological Properties
Globularity: 0.0810307	Sterimol/B1: 2.0181	Sterimol/B2: 3.65958	Sterimol/B3: 4.45292
Sterimol/B4: 8.4651	Sterimol/L: 17.6513

Surface and Volume Properties
Accessible surface: 623.702	Positive charged surface: 437.178	Negative charged surface: 180.536	Volume: 344.25
Hydrophobic surface: 506.111	Hydrophilic surface: 117.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.