MMsINC Database Search


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MMsINC code: MMs02814315

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

O=C1N(c2c(N1Cc1nc3c(n1CCCO)cccc3)cncc2)C1CC1

InChI:

InChI=1/C20H21N5O2/c26-11-3-10-23-16-5-2-1-4-15(16)22-19(23)13-24-18-12-21-9-8-17(18)25(20(24)27)14-6-7-14/h1-2,4-5,8-9,12,14,26H,3,6-7,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7686 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -2.60147	SlogP: 3.4555	Reactive groups: 0

Topological Properties
Globularity: 0.129758	Sterimol/B1: 2.52535	Sterimol/B2: 3.2535	Sterimol/B3: 4.96335
Sterimol/B4: 9.79635	Sterimol/L: 14.1358

Surface and Volume Properties
Accessible surface: 616.978	Positive charged surface: 419.773	Negative charged surface: 197.204	Volume: 348
Hydrophobic surface: 454.637	Hydrophilic surface: 162.341

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.