MMsINC Database Search


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MMsINC code: MMs03085587

Type: Neutral
Formula: C₁₉H₂₅N₅O

SMILES:

O=C(N1CCC2(CCN(CC2)c2ncccn2)CC1)c1n(ccc1)C

InChI:

InChI=1/C19H25N5O/c1-22-11-2-4-16(22)17(25)23-12-5-19(6-13-23)7-14-24(15-8-19)18-20-9-3-10-21-18/h2-4,9-11H,5-8,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.712 kcal/mol

Physical Properties
Molecular Weight: 339.443 g/mol	logS: -2.19717	SlogP: 2.6971	Reactive groups: 0

Topological Properties
Globularity: 0.0470522	Sterimol/B1: 2.27392	Sterimol/B2: 3.21528	Sterimol/B3: 3.69907
Sterimol/B4: 6.14937	Sterimol/L: 18.525

Surface and Volume Properties
Accessible surface: 578.99	Positive charged surface: 451.217	Negative charged surface: 127.773	Volume: 335.375
Hydrophobic surface: 495.317	Hydrophilic surface: 83.673

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.