MMsINC Database Search


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MMsINC code: MMs01395727

Type: Neutral
Formula: C₁₉H₂₅N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C19H25N5O/c1-3-22(4-2)17-8-6-16(7-9-17)18(25)23-12-14-24(15-13-23)19-20-10-5-11-21-19/h5-11H,3-4,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.324 kcal/mol

Physical Properties
Molecular Weight: 339.443 g/mol	logS: -3.38204	SlogP: 2.2852	Reactive groups: 0

Topological Properties
Globularity: 0.0986134	Sterimol/B1: 2.37077	Sterimol/B2: 2.51605	Sterimol/B3: 6.03566
Sterimol/B4: 7.24089	Sterimol/L: 17.3186

Surface and Volume Properties
Accessible surface: 621.248	Positive charged surface: 471.588	Negative charged surface: 149.66	Volume: 341.75
Hydrophobic surface: 494.242	Hydrophilic surface: 127.006

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.