MMsINC Database Search


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MMsINC code: MMs01674461

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H21N5O/c25-18(7-6-15-14-22-17-5-2-1-4-16(15)17)23-10-12-24(13-11-23)19-20-8-3-9-21-19/h1-5,8-9,14,22H,6-7,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8586 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -3.0335	SlogP: 2.23927	Reactive groups: 0

Topological Properties
Globularity: 0.0684773	Sterimol/B1: 2.22895	Sterimol/B2: 2.59138	Sterimol/B3: 4.80364
Sterimol/B4: 7.17291	Sterimol/L: 17.5043

Surface and Volume Properties
Accessible surface: 609.724	Positive charged surface: 442.611	Negative charged surface: 162.394	Volume: 329.5
Hydrophobic surface: 498.567	Hydrophilic surface: 111.157

Pharmacophoric Properties
Hydrogen bond donors: 1	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.