MMsINC Database Search


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MMsINC code: MMs02155539

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

O=C1N(C=Nc2ncccc12)CCC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H21N5O2/c26-18(24-13-11-23(12-14-24)16-5-2-1-3-6-16)8-10-25-15-22-19-17(20(25)27)7-4-9-21-19/h1-7,9,15H,8,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.141 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -2.85395	SlogP: 1.9361	Reactive groups: 0

Topological Properties
Globularity: 0.0565259	Sterimol/B1: 2.63479	Sterimol/B2: 3.2702	Sterimol/B3: 4.06239
Sterimol/B4: 6.82587	Sterimol/L: 19.0661

Surface and Volume Properties
Accessible surface: 621.143	Positive charged surface: 421.456	Negative charged surface: 199.687	Volume: 347.875
Hydrophobic surface: 485.179	Hydrophilic surface: 135.964

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.