MMsINC Database Search


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MMsINC code: MMs00386224

Type: Neutral
Formula: C₂₀H₂₅N₅O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C20H25N5O/c26-19(17-6-4-11-25(16-17)20-21-9-5-10-22-20)24-14-12-23(13-15-24)18-7-2-1-3-8-18/h1-3,5,7-10,17H,4,6,11-16H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.827 kcal/mol

Physical Properties
Molecular Weight: 351.454 g/mol	logS: -3.06292	SlogP: 2.0418	Reactive groups: 0

Topological Properties
Globularity: 0.0962051	Sterimol/B1: 3.40442	Sterimol/B2: 4.45183	Sterimol/B3: 5.36632
Sterimol/B4: 5.7814	Sterimol/L: 18.1689

Surface and Volume Properties
Accessible surface: 615.964	Positive charged surface: 467.687	Negative charged surface: 148.278	Volume: 349
Hydrophobic surface: 551.897	Hydrophilic surface: 64.067

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.