MMsINC Database Search


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MMsINC code: MMs01685316

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CCC(=O)N1CCN(CC1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.959 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -2.94558	SlogP: 1.984	Reactive groups: 0

Topological Properties
Globularity: 0.0339099	Sterimol/B1: 3.06545	Sterimol/B2: 3.41421	Sterimol/B3: 3.81332
Sterimol/B4: 7.39816	Sterimol/L: 18.7012

Surface and Volume Properties
Accessible surface: 631.971	Positive charged surface: 441.11	Negative charged surface: 190.861	Volume: 345.375
Hydrophobic surface: 501.377	Hydrophilic surface: 130.594

Pharmacophoric Properties
Hydrogen bond donors: 1	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.