MMsINC Database Search


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MMsINC code: MMs03809063

Type: Neutral
Formula: C₂₂H₂₅N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NCC1CC1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C22H25N5O/c28-22(20-14-17-4-1-2-5-18(17)25-20)27-12-10-26(11-13-27)21-19(6-3-9-23-21)24-15-16-7-8-16/h1-6,9,14,16,24-25H,7-8,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.531 kcal/mol

Physical Properties
Molecular Weight: 375.476 g/mol	logS: -3.21672	SlogP: 3.3472	Reactive groups: 0

Topological Properties
Globularity: 0.0923698	Sterimol/B1: 2.86836	Sterimol/B2: 4.63472	Sterimol/B3: 5.61343
Sterimol/B4: 7.10064	Sterimol/L: 18.243

Surface and Volume Properties
Accessible surface: 676.163	Positive charged surface: 459.105	Negative charged surface: 211.375	Volume: 372.25
Hydrophobic surface: 562.052	Hydrophilic surface: 114.111

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.